Molecule SMILES: CC(=N)OC1C2CC1C2
Rotational constants A, B, C (GHz): 4.12567, 1.03839, 0.95039
Dipole moment mu (Debye): 1.2416
Isotropic polarizability alpha (Bohr^3): 81.13
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.0327
HOMO-LUMO gap (Hartree): 0.2892
Electronic spatial extent r2 (Bohr^2): 1315.9655
Zero-point vibrational energy (Hartree): 0.171499
Internal energy at 0 K (Hartree): -403.110179
Internal energy at 298.15 K (Hartree): -403.101755
Enthalpy at 298.15 K (Hartree): -403.10081
Free energy at 298.15 K (Hartree): -403.143951
Heat capacity at 298.15 K (cal/mol K): 31.962
Atomization energy at 0 K (kcal/mol): -1902.188111988
Atomization energy at 298.15 K (kcal/mol): -1914.677423615
Atomization enthalpy at 298.15 K (kcal/mol): -1925.938700129
Atomization free energy at 298.15 K (kcal/mol): -1767.131859954