Molecule SMILES: OC1C2C=C3CCC3C12
Rotational constants A, B, C (GHz): 2.88997, 1.61416, 1.49658
Dipole moment mu (Debye): 1.3188
Isotropic polarizability alpha (Bohr^3): 80.59
HOMO energy (Hartree): -0.2184
LUMO energy (Hartree): 0.0053
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 977.5684
Zero-point vibrational energy (Hartree): 0.161128
Internal energy at 0 K (Hartree): -385.848796
Internal energy at 298.15 K (Hartree): -385.841479
Enthalpy at 298.15 K (Hartree): -385.840535
Free energy at 298.15 K (Hartree): -385.880101
Heat capacity at 298.15 K (cal/mol K): 30.202
Atomization energy at 0 K (kcal/mol): -1887.114718299
Atomization energy at 298.15 K (kcal/mol): -1899.4107571541
Atomization enthalpy at 298.15 K (kcal/mol): -1910.079665172
Atomization free energy at 298.15 K (kcal/mol): -1757.503989367