Molecule SMILES: CC1CC(=O)N(C)C1=O
Rotational constants A, B, C (GHz): 2.39165, 1.60814, 1.01737
Dipole moment mu (Debye): 1.5096
Isotropic polarizability alpha (Bohr^3): 73.72
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): -0.0154
HOMO-LUMO gap (Hartree): 0.2402
Electronic spatial extent r2 (Bohr^2): 1164.0456
Zero-point vibrational energy (Hartree): 0.147687
Internal energy at 0 K (Hartree): -439.183324
Internal energy at 298.15 K (Hartree): -439.174184
Enthalpy at 298.15 K (Hartree): -439.17324
Free energy at 298.15 K (Hartree): -439.218276
Heat capacity at 298.15 K (cal/mol K): 32.346
Atomization energy at 0 K (kcal/mol): -1811.7540249441
Atomization energy at 298.15 K (kcal/mol): -1822.0163071301
Atomization enthalpy at 298.15 K (kcal/mol): -1832.0922191431
Atomization free energy at 298.15 K (kcal/mol): -1690.5531716301