Molecule SMILES: CCN=C1C(=CCO1)C
Rotational constants A, B, C (GHz): 2.94148, 1.08482, 0.80839
Dipole moment mu (Debye): 2.6569
Isotropic polarizability alpha (Bohr^3): 87.69
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): -0.019
HOMO-LUMO gap (Hartree): 0.2102
Electronic spatial extent r2 (Bohr^2): 1459.4003
Zero-point vibrational energy (Hartree): 0.17005
Internal energy at 0 K (Hartree): -403.184519
Internal energy at 298.15 K (Hartree): -403.174977
Enthalpy at 298.15 K (Hartree): -403.174032
Free energy at 298.15 K (Hartree): -403.220036
Heat capacity at 298.15 K (cal/mol K): 34.209
Atomization energy at 0 K (kcal/mol): -1948.837131048
Atomization energy at 298.15 K (kcal/mol): -1960.624887613
Atomization enthalpy at 298.15 K (kcal/mol): -1971.886164127
Atomization free energy at 298.15 K (kcal/mol): -1814.875882219