Molecule SMILES: CCN=COC1CCC1
Rotational constants A, B, C (GHz): 5.06587, 0.62354, 0.59925
Dipole moment mu (Debye): 2.7032
Isotropic polarizability alpha (Bohr^3): 88.33
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0323
HOMO-LUMO gap (Hartree): 0.2724
Electronic spatial extent r2 (Bohr^2): 1966.2129
Zero-point vibrational energy (Hartree): 0.193115
Internal energy at 0 K (Hartree): -404.336311
Internal energy at 298.15 K (Hartree): -404.326411
Enthalpy at 298.15 K (Hartree): -404.325467
Free energy at 298.15 K (Hartree): -404.372578
Heat capacity at 298.15 K (cal/mol K): 35.738
Atomization energy at 0 K (kcal/mol): -2043.745357262
Atomization energy at 298.15 K (kcal/mol): -2057.085571093
Atomization enthalpy at 298.15 K (kcal/mol): -2069.533467126
Atomization free energy at 298.15 K (kcal/mol): -1896.883778411