Molecule SMILES: O=CC1CN2CC12C#N
Rotational constants A, B, C (GHz): 2.89402, 1.31091, 1.09725
Dipole moment mu (Debye): 2.2943
Isotropic polarizability alpha (Bohr^3): 71.03
HOMO energy (Hartree): -0.2638
LUMO energy (Hartree): -0.0512
HOMO-LUMO gap (Hartree): 0.2126
Electronic spatial extent r2 (Bohr^2): 1095.0346
Zero-point vibrational energy (Hartree): 0.112211
Internal energy at 0 K (Hartree): -416.775762
Internal energy at 298.15 K (Hartree): -416.767789
Enthalpy at 298.15 K (Hartree): -416.766845
Free energy at 298.15 K (Hartree): -416.808962
Heat capacity at 298.15 K (cal/mol K): 28.75
Atomization energy at 0 K (kcal/mol): -1544.419503219
Atomization energy at 298.15 K (kcal/mol): -1552.748430176
Atomization enthalpy at 298.15 K (kcal/mol): -1561.045354174
Atomization free energy at 298.15 K (kcal/mol): -1442.123613548