Molecule SMILES: CNC(=O)C1OC1(C)C
Rotational constants A, B, C (GHz): 3.44644, 0.93105, 0.86443
Dipole moment mu (Debye): 4.2961
Isotropic polarizability alpha (Bohr^3): 78.74
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.2605
Electronic spatial extent r2 (Bohr^2): 1454.9955
Zero-point vibrational energy (Hartree): 0.168016
Internal energy at 0 K (Hartree): -440.307122
Internal energy at 298.15 K (Hartree): -440.296613
Enthalpy at 298.15 K (Hartree): -440.295669
Free energy at 298.15 K (Hartree): -440.343069
Heat capacity at 298.15 K (cal/mol K): 37.236
Atomization energy at 0 K (kcal/mol): -1889.095764212
Atomization energy at 298.15 K (kcal/mol): -1900.276092065
Atomization enthalpy at 298.15 K (kcal/mol): -1911.537996088
Atomization free energy at 298.15 K (kcal/mol): -1755.148320581