Molecule SMILES: N=C1OCOCC11CC1
Rotational constants A, B, C (GHz): 2.52875, 1.76902, 1.17774
Dipole moment mu (Debye): 1.9644
Isotropic polarizability alpha (Bohr^3): 73.27
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.2711
Electronic spatial extent r2 (Bohr^2): 1050.6372
Zero-point vibrational energy (Hartree): 0.149586
Internal energy at 0 K (Hartree): -439.08296
Internal energy at 298.15 K (Hartree): -439.075259
Enthalpy at 298.15 K (Hartree): -439.074315
Free energy at 298.15 K (Hartree): -439.115419
Heat capacity at 298.15 K (cal/mol K): 29.799
Atomization energy at 0 K (kcal/mol): -1748.774711668
Atomization energy at 298.15 K (kcal/mol): -1759.939979305
Atomization enthalpy at 298.15 K (kcal/mol): -1770.015891318
Atomization free energy at 298.15 K (kcal/mol): -1626.009478417