Molecule SMILES: CC1NC(=O)C(C)C1=O
Rotational constants A, B, C (GHz): 2.27136, 1.60782, 1.03814
Dipole moment mu (Debye): 2.5025
Isotropic polarizability alpha (Bohr^3): 72.75
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0351
HOMO-LUMO gap (Hartree): 0.2091
Electronic spatial extent r2 (Bohr^2): 1159.4311
Zero-point vibrational energy (Hartree): 0.146732
Internal energy at 0 K (Hartree): -439.160743
Internal energy at 298.15 K (Hartree): -439.15155
Enthalpy at 298.15 K (Hartree): -439.150606
Free energy at 298.15 K (Hartree): -439.195191
Heat capacity at 298.15 K (cal/mol K): 33.291
Atomization energy at 0 K (kcal/mol): -1797.5842442151
Atomization energy at 298.15 K (kcal/mol): -1807.813268424
Atomization enthalpy at 298.15 K (kcal/mol): -1817.889180437
Atomization free energy at 298.15 K (kcal/mol): -1676.067126365