Molecule SMILES: CNC1COC(=O)C1=O
Rotational constants A, B, C (GHz): 2.59276, 1.42999, 1.09895
Dipole moment mu (Debye): 5.7659
Isotropic polarizability alpha (Bohr^3): 66.07
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0815
HOMO-LUMO gap (Hartree): 0.1617
Electronic spatial extent r2 (Bohr^2): 1117.542
Zero-point vibrational energy (Hartree): 0.124211
Internal energy at 0 K (Hartree): -475.049619
Internal energy at 298.15 K (Hartree): -475.041111
Enthalpy at 298.15 K (Hartree): -475.040166
Free energy at 298.15 K (Hartree): -475.08334
Heat capacity at 298.15 K (cal/mol K): 30.32
Atomization energy at 0 K (kcal/mol): -1591.5197012501
Atomization energy at 298.15 K (kcal/mol): -1600.400836127
Atomization enthalpy at 298.15 K (kcal/mol): -1609.290128621
Atomization free energy at 298.15 K (kcal/mol): -1482.661322457