Molecule SMILES: O=CC1C2CC2C2CN12
Rotational constants A, B, C (GHz): 2.69437, 1.75645, 1.39094
Dipole moment mu (Debye): 3.0887
Isotropic polarizability alpha (Bohr^3): 74.2
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.206
Electronic spatial extent r2 (Bohr^2): 970.2147
Zero-point vibrational energy (Hartree): 0.148772
Internal energy at 0 K (Hartree): -401.911336
Internal energy at 298.15 K (Hartree): -401.903972
Enthalpy at 298.15 K (Hartree): -401.903028
Free energy at 298.15 K (Hartree): -401.943337
Heat capacity at 298.15 K (cal/mol K): 28.996
Atomization energy at 0 K (kcal/mol): -1777.7549598151
Atomization energy at 298.15 K (kcal/mol): -1789.1323254941
Atomization enthalpy at 298.15 K (kcal/mol): -1799.208237507
Atomization free energy at 298.15 K (kcal/mol): -1654.958351114