Molecule SMILES: O=C1CC2CC2C2CN12
Rotational constants A, B, C (GHz): 2.41098, 2.05008, 1.422
Dipole moment mu (Debye): 3.7669
Isotropic polarizability alpha (Bohr^3): 74.96
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2498
Electronic spatial extent r2 (Bohr^2): 949.0135
Zero-point vibrational energy (Hartree): 0.150481
Internal energy at 0 K (Hartree): -401.949114
Internal energy at 298.15 K (Hartree): -401.94211
Enthalpy at 298.15 K (Hartree): -401.941166
Free energy at 298.15 K (Hartree): -401.980314
Heat capacity at 298.15 K (cal/mol K): 28.471
Atomization energy at 0 K (kcal/mol): -1801.4609948171
Atomization energy at 298.15 K (kcal/mol): -1813.0642637361
Atomization enthalpy at 298.15 K (kcal/mol): -1823.140175749
Atomization free energy at 298.15 K (kcal/mol): -1678.1617514071