Molecule SMILES: CC1CC(O1)=NC1CC1
Rotational constants A, B, C (GHz): 3.78665, 1.00658, 0.89114
Dipole moment mu (Debye): 2.3868
Isotropic polarizability alpha (Bohr^3): 83.19
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2525
Electronic spatial extent r2 (Bohr^2): 1383.5776
Zero-point vibrational energy (Hartree): 0.170529
Internal energy at 0 K (Hartree): -403.134527
Internal energy at 298.15 K (Hartree): -403.125618
Enthalpy at 298.15 K (Hartree): -403.124674
Free energy at 298.15 K (Hartree): -403.16882
Heat capacity at 298.15 K (cal/mol K): 33.319
Atomization energy at 0 K (kcal/mol): -1917.46670112
Atomization energy at 298.15 K (kcal/mol): -1929.651670882
Atomization enthalpy at 298.15 K (kcal/mol): -1940.9135749051
Atomization free energy at 298.15 K (kcal/mol): -1782.737381275