Molecule SMILES: CN1C2CCC12CC=O
Rotational constants A, B, C (GHz): 2.96404, 1.08842, 0.97515
Dipole moment mu (Debye): 2.7798
Isotropic polarizability alpha (Bohr^3): 80.49
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.0216
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 1293.9762
Zero-point vibrational energy (Hartree): 0.169313
Internal energy at 0 K (Hartree): -403.111152
Internal energy at 298.15 K (Hartree): -403.101996
Enthalpy at 298.15 K (Hartree): -403.101052
Free energy at 298.15 K (Hartree): -403.145886
Heat capacity at 298.15 K (cal/mol K): 33.613
Atomization energy at 0 K (kcal/mol): -1902.798678245
Atomization energy at 298.15 K (kcal/mol): -1914.828653284
Atomization enthalpy at 298.15 K (kcal/mol): -1926.090557307
Atomization free energy at 298.15 K (kcal/mol): -1768.3460898691