Molecule SMILES: CNC(=O)C1(CO1)C=O
Rotational constants A, B, C (GHz): 2.33484, 1.47371, 0.96631
Dipole moment mu (Debye): 2.2633
Isotropic polarizability alpha (Bohr^3): 68.35
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): -0.058
HOMO-LUMO gap (Hartree): 0.1988
Electronic spatial extent r2 (Bohr^2): 1192.4841
Zero-point vibrational energy (Hartree): 0.122093
Internal energy at 0 K (Hartree): -475.036666
Internal energy at 298.15 K (Hartree): -475.02743
Enthalpy at 298.15 K (Hartree): -475.026485
Free energy at 298.15 K (Hartree): -475.071622
Heat capacity at 298.15 K (cal/mol K): 32.022
Atomization energy at 0 K (kcal/mol): -1583.3915771731
Atomization energy at 298.15 K (kcal/mol): -1591.815885498
Atomization enthalpy at 298.15 K (kcal/mol): -1600.705177992
Atomization free energy at 298.15 K (kcal/mol): -1475.308171995