Molecule SMILES: OCC1OCC1NC=O
Rotational constants A, B, C (GHz): 3.07175, 0.93737, 0.79821
Dipole moment mu (Debye): 2.9215
Isotropic polarizability alpha (Bohr^3): 69.97
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.015
HOMO-LUMO gap (Hartree): 0.2717
Electronic spatial extent r2 (Bohr^2): 1419.7188
Zero-point vibrational energy (Hartree): 0.147452
Internal energy at 0 K (Hartree): -476.215842
Internal energy at 298.15 K (Hartree): -476.206644
Enthalpy at 298.15 K (Hartree): -476.2057
Free energy at 298.15 K (Hartree): -476.251268
Heat capacity at 298.15 K (cal/mol K): 32.437
Atomization energy at 0 K (kcal/mol): -1695.4835098431
Atomization energy at 298.15 K (kcal/mol): -1705.708768998
Atomization enthalpy at 298.15 K (kcal/mol): -1715.784681011
Atomization free energy at 298.15 K (kcal/mol): -1574.324072123