Molecule SMILES: c1cnoc1CCO
Rotational constants A, B, C (GHz): 6.88404, 1.07093, 0.98112
Dipole moment mu (Debye): 2.5196
Isotropic polarizability alpha (Bohr^3): 63.49
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): -0.0098
HOMO-LUMO gap (Hartree): 0.2449
Electronic spatial extent r2 (Bohr^2): 1144.4836
Zero-point vibrational energy (Hartree): 0.119246
Internal energy at 0 K (Hartree): -399.790492
Internal energy at 298.15 K (Hartree): -399.782884
Enthalpy at 298.15 K (Hartree): -399.78194
Free energy at 298.15 K (Hartree): -399.823451
Heat capacity at 298.15 K (cal/mol K): 26.681
Atomization energy at 0 K (kcal/mol): -1469.439080318
Atomization energy at 298.15 K (kcal/mol): -1477.9964205511
Atomization enthalpy at 298.15 K (kcal/mol): -1486.293972058
Atomization free energy at 298.15 K (kcal/mol): -1369.4856817441