Molecule SMILES: NC(=O)OC1CCOC1
Rotational constants A, B, C (GHz): 3.71932, 0.99939, 0.92092
Dipole moment mu (Debye): 3.2646
Isotropic polarizability alpha (Bohr^3): 68.18
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0528
HOMO-LUMO gap (Hartree): 0.3013
Electronic spatial extent r2 (Bohr^2): 1300.8034
Zero-point vibrational energy (Hartree): 0.148432
Internal energy at 0 K (Hartree): -476.2713
Internal energy at 298.15 K (Hartree): -476.26243
Enthalpy at 298.15 K (Hartree): -476.261486
Free energy at 298.15 K (Hartree): -476.306415
Heat capacity at 298.15 K (cal/mol K): 31.84
Atomization energy at 0 K (kcal/mol): -1730.283903965
Atomization energy at 298.15 K (kcal/mol): -1740.714986072
Atomization enthalpy at 298.15 K (kcal/mol): -1750.790898085
Atomization free energy at 298.15 K (kcal/mol): -1608.929310946