Molecule SMILES: N=C1OCOCCC=C1
Rotational constants A, B, C (GHz): 2.64483, 1.64138, 1.17389
Dipole moment mu (Debye): 2.8853
Isotropic polarizability alpha (Bohr^3): 77.34
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): -0.037
HOMO-LUMO gap (Hartree): 0.2138
Electronic spatial extent r2 (Bohr^2): 1065.166
Zero-point vibrational energy (Hartree): 0.14968
Internal energy at 0 K (Hartree): -439.087684
Internal energy at 298.15 K (Hartree): -439.079856
Enthalpy at 298.15 K (Hartree): -439.078912
Free energy at 298.15 K (Hartree): -439.120177
Heat capacity at 298.15 K (cal/mol K): 30.073
Atomization energy at 0 K (kcal/mol): -1751.7390641841
Atomization energy at 298.15 K (kcal/mol): -1762.824638178
Atomization enthalpy at 298.15 K (kcal/mol): -1772.900550191
Atomization free energy at 298.15 K (kcal/mol): -1628.995166239