Molecule SMILES: N=C1OCC1OC1CC1
Rotational constants A, B, C (GHz): 3.68725, 0.99574, 0.86344
Dipole moment mu (Debye): 1.7683
Isotropic polarizability alpha (Bohr^3): 74.01
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.2677
Electronic spatial extent r2 (Bohr^2): 1356.1424
Zero-point vibrational energy (Hartree): 0.147179
Internal energy at 0 K (Hartree): -439.049352
Internal energy at 298.15 K (Hartree): -439.040892
Enthalpy at 298.15 K (Hartree): -439.039948
Free energy at 298.15 K (Hartree): -439.08347
Heat capacity at 298.15 K (cal/mol K): 31.06
Atomization energy at 0 K (kcal/mol): -1727.685389196
Atomization energy at 298.15 K (kcal/mol): -1738.374377502
Atomization enthalpy at 298.15 K (kcal/mol): -1748.450289515
Atomization free energy at 298.15 K (kcal/mol): -1605.961193376