Molecule SMILES: CC1(CC(=O)N1C)C
Rotational constants A, B, C (GHz): 2.89836, 1.77753, 1.47432
Dipole moment mu (Debye): 3.9189
Isotropic polarizability alpha (Bohr^3): 72.85
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.042
HOMO-LUMO gap (Hartree): 0.2797
Electronic spatial extent r2 (Bohr^2): 962.6767
Zero-point vibrational energy (Hartree): 0.163776
Internal energy at 0 K (Hartree): -365.101541
Internal energy at 298.15 K (Hartree): -365.092524
Enthalpy at 298.15 K (Hartree): -365.09158
Free energy at 298.15 K (Hartree): -365.134776
Heat capacity at 298.15 K (cal/mol K): 32.891
Atomization energy at 0 K (kcal/mol): -1800.615740194
Atomization energy at 298.15 K (kcal/mol): -1811.843758731
Atomization enthalpy at 298.15 K (kcal/mol): -1822.513294258
Atomization free energy at 298.15 K (kcal/mol): -1674.349634232