Molecule SMILES: OC1C2OCC12C1CN1
Rotational constants A, B, C (GHz): 3.06021, 1.26192, 1.10844
Dipole moment mu (Debye): 0.8154
Isotropic polarizability alpha (Bohr^3): 71.33
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0536
HOMO-LUMO gap (Hartree): 0.2931
Electronic spatial extent r2 (Bohr^2): 1139.5394
Zero-point vibrational energy (Hartree): 0.147976
Internal energy at 0 K (Hartree): -438.995544
Internal energy at 298.15 K (Hartree): -438.987434
Enthalpy at 298.15 K (Hartree): -438.98649
Free energy at 298.15 K (Hartree): -439.028735
Heat capacity at 298.15 K (cal/mol K): 30.855
Atomization energy at 0 K (kcal/mol): -1693.9203849241
Atomization energy at 298.15 K (kcal/mol): -1704.82900138
Atomization enthalpy at 298.15 K (kcal/mol): -1714.904913393
Atomization free energy at 298.15 K (kcal/mol): -1571.614488261