Molecule SMILES: CNC(=O)OC1CC1O
Rotational constants A, B, C (GHz): 4.01532, 0.86312, 0.75444
Dipole moment mu (Debye): 2.4698
Isotropic polarizability alpha (Bohr^3): 70.18
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0535
HOMO-LUMO gap (Hartree): 0.2993
Electronic spatial extent r2 (Bohr^2): 1511.7036
Zero-point vibrational energy (Hartree): 0.145278
Internal energy at 0 K (Hartree): -476.235221
Internal energy at 298.15 K (Hartree): -476.225
Enthalpy at 298.15 K (Hartree): -476.224056
Free energy at 298.15 K (Hartree): -476.272597
Heat capacity at 298.15 K (cal/mol K): 34.979
Atomization energy at 0 K (kcal/mol): -1707.6440067541
Atomization energy at 298.15 K (kcal/mol): -1717.227324202
Atomization enthalpy at 298.15 K (kcal/mol): -1727.303236215
Atomization free energy at 298.15 K (kcal/mol): -1587.708211584