Molecule SMILES: CNC(=O)C1COC1C
Rotational constants A, B, C (GHz): 3.16729, 1.03845, 0.95081
Dipole moment mu (Debye): 4.4387
Isotropic polarizability alpha (Bohr^3): 76.65
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2619
Electronic spatial extent r2 (Bohr^2): 1337.8803
Zero-point vibrational energy (Hartree): 0.170183
Internal energy at 0 K (Hartree): -440.301282
Internal energy at 298.15 K (Hartree): -440.291333
Enthalpy at 298.15 K (Hartree): -440.290389
Free energy at 298.15 K (Hartree): -440.337321
Heat capacity at 298.15 K (cal/mol K): 34.894
Atomization energy at 0 K (kcal/mol): -1885.4311116521
Atomization energy at 298.15 K (kcal/mol): -1896.962844545
Atomization enthalpy at 298.15 K (kcal/mol): -1908.224748568
Atomization free energy at 298.15 K (kcal/mol): -1751.541398849