Molecule SMILES: C1OC2C3CCC=C1C23
Rotational constants A, B, C (GHz): 2.92807, 1.90035, 1.45923
Dipole moment mu (Debye): 1.2403
Isotropic polarizability alpha (Bohr^3): 79.86
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): -0.0008
HOMO-LUMO gap (Hartree): 0.2304
Electronic spatial extent r2 (Bohr^2): 942.4637
Zero-point vibrational energy (Hartree): 0.162891
Internal energy at 0 K (Hartree): -385.860191
Internal energy at 298.15 K (Hartree): -385.85359
Enthalpy at 298.15 K (Hartree): -385.852645
Free energy at 298.15 K (Hartree): -385.890795
Heat capacity at 298.15 K (cal/mol K): 27.979
Atomization energy at 0 K (kcal/mol): -1894.265183354
Atomization energy at 298.15 K (kcal/mol): -1907.010518653
Atomization enthalpy at 298.15 K (kcal/mol): -1917.678799162
Atomization free energy at 298.15 K (kcal/mol): -1764.2145706131