Molecule SMILES: O=CC1C2C(CN12)C#N
Rotational constants A, B, C (GHz): 3.72269, 1.15026, 1.05225
Dipole moment mu (Debye): 3.8867
Isotropic polarizability alpha (Bohr^3): 71.34
HOMO energy (Hartree): -0.2692
LUMO energy (Hartree): -0.0612
HOMO-LUMO gap (Hartree): 0.2079
Electronic spatial extent r2 (Bohr^2): 1126.5678
Zero-point vibrational energy (Hartree): 0.11248
Internal energy at 0 K (Hartree): -416.771747
Internal energy at 298.15 K (Hartree): -416.76392
Enthalpy at 298.15 K (Hartree): -416.762976
Free energy at 298.15 K (Hartree): -416.804525
Heat capacity at 298.15 K (cal/mol K): 28.406
Atomization energy at 0 K (kcal/mol): -1541.9000545841
Atomization energy at 298.15 K (kcal/mol): -1550.320597855
Atomization enthalpy at 298.15 K (kcal/mol): -1558.617521853
Atomization free energy at 298.15 K (kcal/mol): -1439.3393561151