Molecule SMILES: CC1OC1C(=O)NC=O
Rotational constants A, B, C (GHz): 4.00017, 0.89444, 0.83484
Dipole moment mu (Debye): 5.735
Isotropic polarizability alpha (Bohr^3): 69.29
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): -0.0445
HOMO-LUMO gap (Hartree): 0.212
Electronic spatial extent r2 (Bohr^2): 1385.3313
Zero-point vibrational energy (Hartree): 0.122062
Internal energy at 0 K (Hartree): -475.045919
Internal energy at 298.15 K (Hartree): -475.036757
Enthalpy at 298.15 K (Hartree): -475.035813
Free energy at 298.15 K (Hartree): -475.080934
Heat capacity at 298.15 K (cal/mol K): 31.778
Atomization energy at 0 K (kcal/mol): -1589.1979179501
Atomization energy at 298.15 K (kcal/mol): -1597.6686619411
Atomization enthalpy at 298.15 K (kcal/mol): -1606.5585819441
Atomization free energy at 298.15 K (kcal/mol): -1481.151535803