Molecule SMILES: COC1(C)CC1C(N)=O
Rotational constants A, B, C (GHz): 2.71771, 1.17518, 0.95817
Dipole moment mu (Debye): 4.6512
Isotropic polarizability alpha (Bohr^3): 76.8
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0313
HOMO-LUMO gap (Hartree): 0.2631
Electronic spatial extent r2 (Bohr^2): 1294.4037
Zero-point vibrational energy (Hartree): 0.169238
Internal energy at 0 K (Hartree): -440.301061
Internal energy at 298.15 K (Hartree): -440.291114
Enthalpy at 298.15 K (Hartree): -440.29017
Free energy at 298.15 K (Hartree): -440.335918
Heat capacity at 298.15 K (cal/mol K): 36.771
Atomization energy at 0 K (kcal/mol): -1885.2924321631
Atomization energy at 298.15 K (kcal/mol): -1896.8254200741
Atomization enthalpy at 298.15 K (kcal/mol): -1908.087324097
Atomization free energy at 298.15 K (kcal/mol): -1750.6610037221