Molecule SMILES: O=CNC(=O)CC1CO1
Rotational constants A, B, C (GHz): 3.58281, 0.94884, 0.77904
Dipole moment mu (Debye): 6.1766
Isotropic polarizability alpha (Bohr^3): 67.99
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0301
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 1397.9103
Zero-point vibrational energy (Hartree): 0.12317
Internal energy at 0 K (Hartree): -475.046619
Internal energy at 298.15 K (Hartree): -475.037769
Enthalpy at 298.15 K (Hartree): -475.036825
Free energy at 298.15 K (Hartree): -475.081369
Heat capacity at 298.15 K (cal/mol K): 30.682
Atomization energy at 0 K (kcal/mol): -1589.6371742501
Atomization energy at 298.15 K (kcal/mol): -1598.303701049
Atomization enthalpy at 298.15 K (kcal/mol): -1607.193621052
Atomization free energy at 298.15 K (kcal/mol): -1481.424502218