Molecule SMILES: CC1(CCN=CO1)C
Rotational constants A, B, C (GHz): 3.33686, 1.8722, 1.65234
Dipole moment mu (Debye): 2.39
Isotropic polarizability alpha (Bohr^3): 71.47
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0333
HOMO-LUMO gap (Hartree): 0.2765
Electronic spatial extent r2 (Bohr^2): 888.1734
Zero-point vibrational energy (Hartree): 0.166018
Internal energy at 0 K (Hartree): -365.092258
Internal energy at 298.15 K (Hartree): -365.084349
Enthalpy at 298.15 K (Hartree): -365.083404
Free energy at 298.15 K (Hartree): -365.123972
Heat capacity at 298.15 K (cal/mol K): 30.575
Atomization energy at 0 K (kcal/mol): -1794.7905741471
Atomization energy at 298.15 K (kcal/mol): -1806.713872656
Atomization enthalpy at 298.15 K (kcal/mol): -1817.382780674
Atomization free energy at 298.15 K (kcal/mol): -1667.570026996