Molecule SMILES: CC1CC(C)(C)N1C=O
Rotational constants A, B, C (GHz): 2.07287, 1.44122, 1.08921
Dipole moment mu (Debye): 4.1304
Isotropic polarizability alpha (Bohr^3): 84.03
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 1248.4008
Zero-point vibrational energy (Hartree): 0.192277
Internal energy at 0 K (Hartree): -404.380779
Internal energy at 298.15 K (Hartree): -404.370638
Enthalpy at 298.15 K (Hartree): -404.369694
Free energy at 298.15 K (Hartree): -404.415793
Heat capacity at 298.15 K (cal/mol K): 37.466
Atomization energy at 0 K (kcal/mol): -2071.6494274741
Atomization energy at 298.15 K (kcal/mol): -2084.8384116361
Atomization enthalpy at 298.15 K (kcal/mol): -2097.286307669
Atomization free energy at 298.15 K (kcal/mol): -1924.0015798461