Molecule SMILES: O=CC12CC1C(N2)C#N
Rotational constants A, B, C (GHz): 2.99929, 1.19123, 0.98493
Dipole moment mu (Debye): 5.8546
Isotropic polarizability alpha (Bohr^3): 71.95
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): -0.0376
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 1176.1896
Zero-point vibrational energy (Hartree): 0.112324
Internal energy at 0 K (Hartree): -416.777569
Internal energy at 298.15 K (Hartree): -416.769678
Enthalpy at 298.15 K (Hartree): -416.768734
Free energy at 298.15 K (Hartree): -416.810452
Heat capacity at 298.15 K (cal/mol K): 29.052
Atomization energy at 0 K (kcal/mol): -1545.5534119821
Atomization energy at 298.15 K (kcal/mol): -1553.933794677
Atomization enthalpy at 298.15 K (kcal/mol): -1562.230718675
Atomization free energy at 298.15 K (kcal/mol): -1443.058601958