Molecule SMILES: CC1OCC1OC(N)=O
Rotational constants A, B, C (GHz): 3.25818, 1.07774, 0.88114
Dipole moment mu (Debye): 3.2831
Isotropic polarizability alpha (Bohr^3): 68.44
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0487
HOMO-LUMO gap (Hartree): 0.2973
Electronic spatial extent r2 (Bohr^2): 1314.0814
Zero-point vibrational energy (Hartree): 0.146454
Internal energy at 0 K (Hartree): -476.249294
Internal energy at 298.15 K (Hartree): -476.239809
Enthalpy at 298.15 K (Hartree): -476.238865
Free energy at 298.15 K (Hartree): -476.284955
Heat capacity at 298.15 K (cal/mol K): 33.531
Atomization energy at 0 K (kcal/mol): -1716.4749409111
Atomization energy at 298.15 K (kcal/mol): -1726.520104983
Atomization enthalpy at 298.15 K (kcal/mol): -1736.596016996
Atomization free energy at 298.15 K (kcal/mol): -1595.462967806