Molecule SMILES: CC1N(CC=O)C1(C)C
Rotational constants A, B, C (GHz): 2.62201, 0.96372, 0.87597
Dipole moment mu (Debye): 3.1195
Isotropic polarizability alpha (Bohr^3): 84.07
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 1460.8639
Zero-point vibrational energy (Hartree): 0.189677
Internal energy at 0 K (Hartree): -404.335127
Internal energy at 298.15 K (Hartree): -404.324135
Enthalpy at 298.15 K (Hartree): -404.32319
Free energy at 298.15 K (Hartree): -404.371872
Heat capacity at 298.15 K (cal/mol K): 39.059
Atomization energy at 0 K (kcal/mol): -2043.002386606
Atomization energy at 298.15 K (kcal/mol): -2055.6573606091
Atomization enthalpy at 298.15 K (kcal/mol): -2068.104629133
Atomization free energy at 298.15 K (kcal/mol): -1896.440757057