Molecule SMILES: N=C1COC2(CC2)CO1
Rotational constants A, B, C (GHz): 3.78442, 1.27029, 1.0951
Dipole moment mu (Debye): 3.0266
Isotropic polarizability alpha (Bohr^3): 74.02
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2722
Electronic spatial extent r2 (Bohr^2): 1127.0364
Zero-point vibrational energy (Hartree): 0.148666
Internal energy at 0 K (Hartree): -439.074581
Internal energy at 298.15 K (Hartree): -439.066742
Enthalpy at 298.15 K (Hartree): -439.065798
Free energy at 298.15 K (Hartree): -439.107076
Heat capacity at 298.15 K (cal/mol K): 30.396
Atomization energy at 0 K (kcal/mol): -1743.5168137571
Atomization energy at 298.15 K (kcal/mol): -1754.595485152
Atomization enthalpy at 298.15 K (kcal/mol): -1764.671397165
Atomization free energy at 298.15 K (kcal/mol): -1620.77417083