Molecule SMILES: NC(=O)OC1OCC=C1
Rotational constants A, B, C (GHz): 4.2738, 0.96619, 0.93216
Dipole moment mu (Debye): 3.3468
Isotropic polarizability alpha (Bohr^3): 67.96
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.0025
HOMO-LUMO gap (Hartree): 0.2571
Electronic spatial extent r2 (Bohr^2): 1282.8177
Zero-point vibrational energy (Hartree): 0.124533
Internal energy at 0 K (Hartree): -475.070822
Internal energy at 298.15 K (Hartree): -475.06245
Enthalpy at 298.15 K (Hartree): -475.061506
Free energy at 298.15 K (Hartree): -475.10506
Heat capacity at 298.15 K (cal/mol K): 30.306
Atomization energy at 0 K (kcal/mol): -1604.8247745771
Atomization energy at 298.15 K (kcal/mol): -1613.791250678
Atomization enthalpy at 298.15 K (kcal/mol): -1622.681170681
Atomization free energy at 298.15 K (kcal/mol): -1496.290817937