Molecule SMILES: CN=C1CC(C)(CO)O1
Rotational constants A, B, C (GHz): 2.96871, 1.03649, 0.9313
Dipole moment mu (Debye): 1.088
Isotropic polarizability alpha (Bohr^3): 78.72
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.2779
Electronic spatial extent r2 (Bohr^2): 1363.1343
Zero-point vibrational energy (Hartree): 0.168872
Internal energy at 0 K (Hartree): -440.287635
Internal energy at 298.15 K (Hartree): -440.277717
Enthalpy at 298.15 K (Hartree): -440.276773
Free energy at 298.15 K (Hartree): -440.322718
Heat capacity at 298.15 K (cal/mol K): 36.04
Atomization energy at 0 K (kcal/mol): -1876.8674963291
Atomization energy at 298.15 K (kcal/mol): -1888.4186820011
Atomization enthalpy at 298.15 K (kcal/mol): -1899.680586024
Atomization free energy at 298.15 K (kcal/mol): -1742.3778849221