Molecule SMILES: CC1(CC(=O)N1C=O)C
Rotational constants A, B, C (GHz): 2.18665, 1.48661, 1.10339
Dipole moment mu (Debye): 6.0813
Isotropic polarizability alpha (Bohr^3): 74.76
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): -0.0354
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 1161.0168
Zero-point vibrational energy (Hartree): 0.145284
Internal energy at 0 K (Hartree): -439.140234
Internal energy at 298.15 K (Hartree): -439.130969
Enthalpy at 298.15 K (Hartree): -439.130025
Free energy at 298.15 K (Hartree): -439.174233
Heat capacity at 298.15 K (cal/mol K): 33.739
Atomization energy at 0 K (kcal/mol): -1784.7146621341
Atomization energy at 298.15 K (kcal/mol): -1794.898505695
Atomization enthalpy at 298.15 K (kcal/mol): -1804.974417708
Atomization free energy at 298.15 K (kcal/mol): -1662.9157927431