Molecule SMILES: O=CC1(C#N)C2CCN12
Rotational constants A, B, C (GHz): 2.80071, 1.5429, 1.16337
Dipole moment mu (Debye): 3.6006
Isotropic polarizability alpha (Bohr^3): 71.79
HOMO energy (Hartree): -0.2727
LUMO energy (Hartree): -0.0655
HOMO-LUMO gap (Hartree): 0.2072
Electronic spatial extent r2 (Bohr^2): 1034.4335
Zero-point vibrational energy (Hartree): 0.111891
Internal energy at 0 K (Hartree): -416.769325
Internal energy at 298.15 K (Hartree): -416.76144
Enthalpy at 298.15 K (Hartree): -416.760495
Free energy at 298.15 K (Hartree): -416.801798
Heat capacity at 298.15 K (cal/mol K): 29.045
Atomization energy at 0 K (kcal/mol): -1540.380227786
Atomization energy at 298.15 K (kcal/mol): -1548.764375535
Atomization enthalpy at 298.15 K (kcal/mol): -1557.060672024
Atomization free energy at 298.15 K (kcal/mol): -1437.628139072