Molecule SMILES: CC1CC1C1(CN1)C=O
Rotational constants A, B, C (GHz): 2.25899, 1.39849, 1.17371
Dipole moment mu (Debye): 2.936
Isotropic polarizability alpha (Bohr^3): 80
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.0265
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 1172.0273
Zero-point vibrational energy (Hartree): 0.170001
Internal energy at 0 K (Hartree): -403.116361
Internal energy at 298.15 K (Hartree): -403.107191
Enthalpy at 298.15 K (Hartree): -403.106246
Free energy at 298.15 K (Hartree): -403.15041
Heat capacity at 298.15 K (cal/mol K): 34.385
Atomization energy at 0 K (kcal/mol): -1906.0673726261
Atomization energy at 298.15 K (kcal/mol): -1918.0885625391
Atomization enthalpy at 298.15 K (kcal/mol): -1929.349839053
Atomization free energy at 298.15 K (kcal/mol): -1771.1849405851