Molecule SMILES: CC(O)C1(C)CN1C=O
Rotational constants A, B, C (GHz): 2.10552, 1.43012, 1.12678
Dipole moment mu (Debye): 3.8937
Isotropic polarizability alpha (Bohr^3): 77.01
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0002
HOMO-LUMO gap (Hartree): 0.2494
Electronic spatial extent r2 (Bohr^2): 1191.4578
Zero-point vibrational energy (Hartree): 0.16796
Internal energy at 0 K (Hartree): -440.282724
Internal energy at 298.15 K (Hartree): -440.272586
Enthalpy at 298.15 K (Hartree): -440.271642
Free energy at 298.15 K (Hartree): -440.317583
Heat capacity at 298.15 K (cal/mol K): 36.973
Atomization energy at 0 K (kcal/mol): -1873.78579963
Atomization energy at 298.15 K (kcal/mol): -1885.1989333221
Atomization enthalpy at 298.15 K (kcal/mol): -1896.460837345
Atomization free energy at 298.15 K (kcal/mol): -1739.1556262071