Molecule SMILES: CC1NC(=O)OC1C=O
Rotational constants A, B, C (GHz): 2.62204, 1.42816, 1.08576
Dipole moment mu (Debye): 5.9062
Isotropic polarizability alpha (Bohr^3): 65.35
HOMO energy (Hartree): -0.2703
LUMO energy (Hartree): -0.0446
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 1104.5771
Zero-point vibrational energy (Hartree): 0.123828
Internal energy at 0 K (Hartree): -475.077656
Internal energy at 298.15 K (Hartree): -475.069283
Enthalpy at 298.15 K (Hartree): -475.068339
Free energy at 298.15 K (Hartree): -475.111217
Heat capacity at 298.15 K (cal/mol K): 30.155
Atomization energy at 0 K (kcal/mol): -1609.113171083
Atomization energy at 298.15 K (kcal/mol): -1618.079019675
Atomization enthalpy at 298.15 K (kcal/mol): -1626.968939678
Atomization free energy at 298.15 K (kcal/mol): -1500.15439085