Molecule SMILES: CN=C1OCCC1CO
Rotational constants A, B, C (GHz): 1.84724, 1.7148, 0.93338
Dipole moment mu (Debye): 3.6002
Isotropic polarizability alpha (Bohr^3): 78.2
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.2666
Electronic spatial extent r2 (Bohr^2): 1270.976
Zero-point vibrational energy (Hartree): 0.171818
Internal energy at 0 K (Hartree): -440.306602
Internal energy at 298.15 K (Hartree): -440.297414
Enthalpy at 298.15 K (Hartree): -440.29647
Free energy at 298.15 K (Hartree): -440.34134
Heat capacity at 298.15 K (cal/mol K): 33.231
Atomization energy at 0 K (kcal/mol): -1888.769459532
Atomization energy at 298.15 K (kcal/mol): -1900.778726774
Atomization enthalpy at 298.15 K (kcal/mol): -1912.040630797
Atomization free energy at 298.15 K (kcal/mol): -1754.06335752