Molecule SMILES: CN=C1OCC(O)C1O
Rotational constants A, B, C (GHz): 2.5487, 1.4216, 1.09193
Dipole moment mu (Debye): 1.4681
Isotropic polarizability alpha (Bohr^3): 70.75
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): 0.0161
HOMO-LUMO gap (Hartree): 0.2759
Electronic spatial extent r2 (Bohr^2): 1152.6467
Zero-point vibrational energy (Hartree): 0.147703
Internal energy at 0 K (Hartree): -476.234282
Internal energy at 298.15 K (Hartree): -476.225421
Enthalpy at 298.15 K (Hartree): -476.224477
Free energy at 298.15 K (Hartree): -476.268097
Heat capacity at 298.15 K (cal/mol K): 32.552
Atomization energy at 0 K (kcal/mol): -1707.0547758031
Atomization energy at 298.15 K (kcal/mol): -1717.491505491
Atomization enthalpy at 298.15 K (kcal/mol): -1727.567417504
Atomization free energy at 298.15 K (kcal/mol): -1584.884421084