Molecule SMILES: CC(C=O)C1NC1C
Rotational constants A, B, C (GHz): 2.75807, 1.52804, 1.11282
Dipole moment mu (Debye): 2.9533
Isotropic polarizability alpha (Bohr^3): 72.44
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0212
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 1112.2533
Zero-point vibrational energy (Hartree): 0.163415
Internal energy at 0 K (Hartree): -365.05055
Internal energy at 298.15 K (Hartree): -365.041247
Enthalpy at 298.15 K (Hartree): -365.040303
Free energy at 298.15 K (Hartree): -365.085475
Heat capacity at 298.15 K (cal/mol K): 32.736
Atomization energy at 0 K (kcal/mol): -1768.618428775
Atomization energy at 298.15 K (kcal/mol): -1779.666979738
Atomization enthalpy at 298.15 K (kcal/mol): -1790.336515265
Atomization free energy at 298.15 K (kcal/mol): -1643.412813023