Molecule SMILES: N=C1COC(=O)O1
Rotational constants A, B, C (GHz): 6.67626, 2.40724, 1.78937
Dipole moment mu (Debye): 2.4678
Isotropic polarizability alpha (Bohr^3): 45
HOMO energy (Hartree): -0.3014
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.281
Electronic spatial extent r2 (Bohr^2): 629.7706
Zero-point vibrational energy (Hartree): 0.067972
Internal energy at 0 K (Hartree): -396.50754
Internal energy at 298.15 K (Hartree): -396.502087
Enthalpy at 298.15 K (Hartree): -396.501143
Free energy at 298.15 K (Hartree): -396.537093
Heat capacity at 298.15 K (cal/mol K): 19.209
Atomization energy at 0 K (kcal/mol): -1059.741591763
Atomization energy at 298.15 K (kcal/mol): -1065.207195153
Atomization enthalpy at 298.15 K (kcal/mol): -1070.540394144
Atomization free energy at 298.15 K (kcal/mol): -993.263915812