Molecule SMILES: C1OC2C3CC12CC=C3
Rotational constants A, B, C (GHz): 2.92232, 1.77058, 1.58374
Dipole moment mu (Debye): 1.9154
Isotropic polarizability alpha (Bohr^3): 80.19
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.2395
Electronic spatial extent r2 (Bohr^2): 932.7264
Zero-point vibrational energy (Hartree): 0.1614
Internal energy at 0 K (Hartree): -385.776732
Internal energy at 298.15 K (Hartree): -385.770039
Enthalpy at 298.15 K (Hartree): -385.769095
Free energy at 298.15 K (Hartree): -385.807275
Heat capacity at 298.15 K (cal/mol K): 28.769
Atomization energy at 0 K (kcal/mol): -1841.893909723
Atomization energy at 298.15 K (kcal/mol): -1854.5815141941
Atomization enthalpy at 298.15 K (kcal/mol): -1865.250422212
Atomization free energy at 298.15 K (kcal/mol): -1711.8050189331