Molecule SMILES: OC12CC1C(NC2)C#N
Rotational constants A, B, C (GHz): 2.91756, 1.28217, 1.22255
Dipole moment mu (Debye): 4.345
Isotropic polarizability alpha (Bohr^3): 72.16
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2756
Electronic spatial extent r2 (Bohr^2): 1083.4539
Zero-point vibrational energy (Hartree): 0.137352
Internal energy at 0 K (Hartree): -418.000683
Internal energy at 298.15 K (Hartree): -417.992712
Enthalpy at 298.15 K (Hartree): -417.991767
Free energy at 298.15 K (Hartree): -418.03306
Heat capacity at 298.15 K (cal/mol K): 30.919
Atomization energy at 0 K (kcal/mol): -1685.216835094
Atomization energy at 298.15 K (kcal/mol): -1695.324122557
Atomization enthalpy at 298.15 K (kcal/mol): -1704.806411056
Atomization free energy at 298.15 K (kcal/mol): -1569.0335437441