Molecule SMILES: OC1C(=N)OC11COC1
Rotational constants A, B, C (GHz): 3.27591, 1.29174, 1.0839
Dipole moment mu (Debye): 0.7897
Isotropic polarizability alpha (Bohr^3): 66.18
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): 0.0044
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 1106.3727
Zero-point vibrational energy (Hartree): 0.123195
Internal energy at 0 K (Hartree): -474.985796
Internal energy at 298.15 K (Hartree): -474.977394
Enthalpy at 298.15 K (Hartree): -474.97645
Free energy at 298.15 K (Hartree): -475.019538
Heat capacity at 298.15 K (cal/mol K): 30.116
Atomization energy at 0 K (kcal/mol): -1551.470194343
Atomization energy at 298.15 K (kcal/mol): -1560.417845174
Atomization enthalpy at 298.15 K (kcal/mol): -1569.307765177
Atomization free energy at 298.15 K (kcal/mol): -1442.624993239