Molecule SMILES: CN1CC11CC(O)C=C1
Rotational constants A, B, C (GHz): 3.29776, 1.13042, 0.97481
Dipole moment mu (Debye): 0.9118
Isotropic polarizability alpha (Bohr^3): 82.56
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.2314
Electronic spatial extent r2 (Bohr^2): 1271.4466
Zero-point vibrational energy (Hartree): 0.170876
Internal energy at 0 K (Hartree): -403.123994
Internal energy at 298.15 K (Hartree): -403.115276
Enthalpy at 298.15 K (Hartree): -403.114332
Free energy at 298.15 K (Hartree): -403.157468
Heat capacity at 298.15 K (cal/mol K): 33.75
Atomization energy at 0 K (kcal/mol): -1910.857148823
Atomization energy at 298.15 K (kcal/mol): -1923.1619728041
Atomization enthalpy at 298.15 K (kcal/mol): -1934.423876827
Atomization free energy at 298.15 K (kcal/mol): -1775.613899107