Molecule SMILES: CC1C(=N)OC11CC1O
Rotational constants A, B, C (GHz): 2.85239, 1.23763, 1.07502
Dipole moment mu (Debye): 3.5683
Isotropic polarizability alpha (Bohr^3): 74.34
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2779
Electronic spatial extent r2 (Bohr^2): 1183.4245
Zero-point vibrational energy (Hartree): 0.145891
Internal energy at 0 K (Hartree): -439.063379
Internal energy at 298.15 K (Hartree): -439.054447
Enthalpy at 298.15 K (Hartree): -439.053503
Free energy at 298.15 K (Hartree): -439.096968
Heat capacity at 298.15 K (cal/mol K): 33.497
Atomization energy at 0 K (kcal/mol): -1736.487457939
Atomization energy at 298.15 K (kcal/mol): -1746.880261997
Atomization enthalpy at 298.15 K (kcal/mol): -1756.95617401
Atomization free energy at 298.15 K (kcal/mol): -1614.431309858