Molecule SMILES: CCC12CC(C)(C1)C=C2
Rotational constants A, B, C (GHz): 3.58793, 1.1461, 1.07419
Dipole moment mu (Debye): 0.1435
Isotropic polarizability alpha (Bohr^3): 90.51
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.2376
Electronic spatial extent r2 (Bohr^2): 1277.9137
Zero-point vibrational energy (Hartree): 0.205457
Internal energy at 0 K (Hartree): -351.137032
Internal energy at 298.15 K (Hartree): -351.128059
Enthalpy at 298.15 K (Hartree): -351.127115
Free energy at 298.15 K (Hartree): -351.170131
Heat capacity at 298.15 K (cal/mol K): 36.008
Atomization energy at 0 K (kcal/mol): -2203.976015358
Atomization energy at 298.15 K (kcal/mol): -2218.7877377941
Atomization enthalpy at 298.15 K (kcal/mol): -2231.828629832
Atomization free energy at 298.15 K (kcal/mol): -2049.0051377001