Molecule SMILES: CC(NC=O)C1OC1C
Rotational constants A, B, C (GHz): 1.99271, 1.41925, 0.94129
Dipole moment mu (Debye): 3.0634
Isotropic polarizability alpha (Bohr^3): 76.24
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.2787
Electronic spatial extent r2 (Bohr^2): 1290.203
Zero-point vibrational energy (Hartree): 0.168847
Internal energy at 0 K (Hartree): -440.297981
Internal energy at 298.15 K (Hartree): -440.287841
Enthalpy at 298.15 K (Hartree): -440.286897
Free energy at 298.15 K (Hartree): -440.333847
Heat capacity at 298.15 K (cal/mol K): 36.048
Atomization energy at 0 K (kcal/mol): -1883.359704443
Atomization energy at 298.15 K (kcal/mol): -1894.771583117
Atomization enthalpy at 298.15 K (kcal/mol): -1906.03348714
Atomization free energy at 298.15 K (kcal/mol): -1749.361432583