Molecule SMILES: CC1CC2CC2N1C=O
Rotational constants A, B, C (GHz): 2.65183, 1.46857, 1.1458
Dipole moment mu (Debye): 3.9175
Isotropic polarizability alpha (Bohr^3): 80.06
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.2566
Electronic spatial extent r2 (Bohr^2): 1131.0308
Zero-point vibrational energy (Hartree): 0.172234
Internal energy at 0 K (Hartree): -403.17502
Internal energy at 298.15 K (Hartree): -403.166627
Enthalpy at 298.15 K (Hartree): -403.165682
Free energy at 298.15 K (Hartree): -403.208077
Heat capacity at 298.15 K (cal/mol K): 32.193
Atomization energy at 0 K (kcal/mol): -1942.8764230571
Atomization energy at 298.15 K (kcal/mol): -1955.3851874631
Atomization enthalpy at 298.15 K (kcal/mol): -1966.646463977
Atomization free energy at 298.15 K (kcal/mol): -1807.3715020881