Molecule SMILES: CN=C1OCC1(O)CO
Rotational constants A, B, C (GHz): 2.22673, 1.43096, 1.07609
Dipole moment mu (Debye): 1.5327
Isotropic polarizability alpha (Bohr^3): 71.03
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2687
Electronic spatial extent r2 (Bohr^2): 1184.0328
Zero-point vibrational energy (Hartree): 0.146412
Internal energy at 0 K (Hartree): -476.207332
Internal energy at 298.15 K (Hartree): -476.197907
Enthalpy at 298.15 K (Hartree): -476.196962
Free energy at 298.15 K (Hartree): -476.241909
Heat capacity at 298.15 K (cal/mol K): 33.813
Atomization energy at 0 K (kcal/mol): -1690.1434082531
Atomization energy at 298.15 K (kcal/mol): -1700.226222865
Atomization enthalpy at 298.15 K (kcal/mol): -1710.301507369
Atomization free energy at 298.15 K (kcal/mol): -1568.4512153921