Molecule SMILES: OCCN=C1OCC1O
Rotational constants A, B, C (GHz): 3.6498, 0.8154, 0.69855
Dipole moment mu (Debye): 2.7593
Isotropic polarizability alpha (Bohr^3): 72.67
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0044
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 1587.9161
Zero-point vibrational energy (Hartree): 0.14652
Internal energy at 0 K (Hartree): -476.19958
Internal energy at 298.15 K (Hartree): -476.190018
Enthalpy at 298.15 K (Hartree): -476.189074
Free energy at 298.15 K (Hartree): -476.235574
Heat capacity at 298.15 K (cal/mol K): 33.351
Atomization energy at 0 K (kcal/mol): -1685.2789584851
Atomization energy at 298.15 K (kcal/mol): -1695.275804364
Atomization enthalpy at 298.15 K (kcal/mol): -1705.351716377
Atomization free energy at 298.15 K (kcal/mol): -1564.475945877