Molecule SMILES: O=CC12CNC1C2C#N
Rotational constants A, B, C (GHz): 2.57739, 1.4253, 1.10699
Dipole moment mu (Debye): 4.8908
Isotropic polarizability alpha (Bohr^3): 72.83
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): -0.052
HOMO-LUMO gap (Hartree): 0.1971
Electronic spatial extent r2 (Bohr^2): 1085.4053
Zero-point vibrational energy (Hartree): 0.1126
Internal energy at 0 K (Hartree): -416.778115
Internal energy at 298.15 K (Hartree): -416.770153
Enthalpy at 298.15 K (Hartree): -416.769209
Free energy at 298.15 K (Hartree): -416.81091
Heat capacity at 298.15 K (cal/mol K): 29.039
Atomization energy at 0 K (kcal/mol): -1545.8960318961
Atomization energy at 298.15 K (kcal/mol): -1554.2318614521
Atomization enthalpy at 298.15 K (kcal/mol): -1562.52878545
Atomization free energy at 298.15 K (kcal/mol): -1443.34600108