Molecule SMILES: CC1(CCOC=N)CO1
Rotational constants A, B, C (GHz): 4.72898, 0.63321, 0.60848
Dipole moment mu (Debye): 2.7699
Isotropic polarizability alpha (Bohr^3): 78.69
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.2838
Electronic spatial extent r2 (Bohr^2): 1853.2238
Zero-point vibrational energy (Hartree): 0.16843
Internal energy at 0 K (Hartree): -440.262585
Internal energy at 298.15 K (Hartree): -440.252336
Enthalpy at 298.15 K (Hartree): -440.251392
Free energy at 298.15 K (Hartree): -440.299796
Heat capacity at 298.15 K (cal/mol K): 35.457
Atomization energy at 0 K (kcal/mol): -1861.1483958791
Atomization energy at 298.15 K (kcal/mol): -1872.491876072
Atomization enthalpy at 298.15 K (kcal/mol): -1883.7537800951
Atomization free energy at 298.15 K (kcal/mol): -1727.9941236241