Molecule SMILES: COC1CC(C)NC1=O
Rotational constants A, B, C (GHz): 2.3129, 1.4467, 1.12944
Dipole moment mu (Debye): 2.8228
Isotropic polarizability alpha (Bohr^3): 76.23
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 1180.6702
Zero-point vibrational energy (Hartree): 0.17129
Internal energy at 0 K (Hartree): -440.326857
Internal energy at 298.15 K (Hartree): -440.317599
Enthalpy at 298.15 K (Hartree): -440.316655
Free energy at 298.15 K (Hartree): -440.360982
Heat capacity at 298.15 K (cal/mol K): 34.179
Atomization energy at 0 K (kcal/mol): -1901.4796543271
Atomization energy at 298.15 K (kcal/mol): -1913.4449959391
Atomization enthalpy at 298.15 K (kcal/mol): -1924.706899962
Atomization free energy at 298.15 K (kcal/mol): -1766.388889298