Molecule SMILES: O=CC12C3CC1CN23
Rotational constants A, B, C (GHz): 4.22877, 1.7671, 1.7245
Dipole moment mu (Debye): 2.9062
Isotropic polarizability alpha (Bohr^3): 66.78
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.0311
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 807.6362
Zero-point vibrational energy (Hartree): 0.119783
Internal energy at 0 K (Hartree): -362.60342
Internal energy at 298.15 K (Hartree): -362.597067
Enthalpy at 298.15 K (Hartree): -362.596123
Free energy at 298.15 K (Hartree): -362.634091
Heat capacity at 298.15 K (cal/mol K): 24.241
Atomization energy at 0 K (kcal/mol): -1488.7255694331
Atomization energy at 298.15 K (kcal/mol): -1498.0710609701
Atomization enthalpy at 298.15 K (kcal/mol): -1506.368612477
Atomization free energy at 298.15 K (kcal/mol): -1387.5924539391