Molecule SMILES: OC1CC=C2C3CC3C12
Rotational constants A, B, C (GHz): 2.9132, 1.70395, 1.36101
Dipole moment mu (Debye): 0.8796
Isotropic polarizability alpha (Bohr^3): 81.46
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2423
Electronic spatial extent r2 (Bohr^2): 996.3143
Zero-point vibrational energy (Hartree): 0.160668
Internal energy at 0 K (Hartree): -385.838707
Internal energy at 298.15 K (Hartree): -385.831305
Enthalpy at 298.15 K (Hartree): -385.830361
Free energy at 298.15 K (Hartree): -385.870154
Heat capacity at 298.15 K (cal/mol K): 30.363
Atomization energy at 0 K (kcal/mol): -1880.783779998
Atomization energy at 298.15 K (kcal/mol): -1893.0264805881
Atomization enthalpy at 298.15 K (kcal/mol): -1903.695388606
Atomization free energy at 298.15 K (kcal/mol): -1751.262157344