Molecule SMILES: N=C1OCC11CC1
Rotational constants A, B, C (GHz): 4.38428, 2.7132, 1.95743
Dipole moment mu (Debye): 2.6185
Isotropic polarizability alpha (Bohr^3): 59.32
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.2819
Electronic spatial extent r2 (Bohr^2): 669.8761
Zero-point vibrational energy (Hartree): 0.114358
Internal energy at 0 K (Hartree): -324.559213
Internal energy at 298.15 K (Hartree): -324.553035
Enthalpy at 298.15 K (Hartree): -324.552091
Free energy at 298.15 K (Hartree): -324.589151
Heat capacity at 298.15 K (cal/mol K): 23.187
Atomization energy at 0 K (kcal/mol): -1364.833330018
Atomization energy at 298.15 K (kcal/mol): -1373.399455377
Atomization enthalpy at 298.15 K (kcal/mol): -1381.104638388
Atomization free energy at 298.15 K (kcal/mol): -1272.367368832