Molecule SMILES: CC12CCC=C1C1OC21
Rotational constants A, B, C (GHz): 3.02671, 1.6642, 1.33016
Dipole moment mu (Debye): 1.91
Isotropic polarizability alpha (Bohr^3): 80.91
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.0073
HOMO-LUMO gap (Hartree): 0.2306
Electronic spatial extent r2 (Bohr^2): 1007.4864
Zero-point vibrational energy (Hartree): 0.159705
Internal energy at 0 K (Hartree): -385.838556
Internal energy at 298.15 K (Hartree): -385.831071
Enthalpy at 298.15 K (Hartree): -385.830126
Free energy at 298.15 K (Hartree): -385.869921
Heat capacity at 298.15 K (cal/mol K): 30.635
Atomization energy at 0 K (kcal/mol): -1880.689026139
Atomization energy at 298.15 K (kcal/mol): -1892.8796434821
Atomization enthalpy at 298.15 K (kcal/mol): -1903.547923991
Atomization free energy at 298.15 K (kcal/mol): -1751.1159477471