Molecule SMILES: CC12C3C1C1(C)CC2C31
Rotational constants A, B, C (GHz): 3.32329, 1.54285, 1.42039
Dipole moment mu (Debye): 0.1387
Isotropic polarizability alpha (Bohr^3): 85.97
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0922
HOMO-LUMO gap (Hartree): 0.3229
Electronic spatial extent r2 (Bohr^2): 1038.8923
Zero-point vibrational energy (Hartree): 0.182774
Internal energy at 0 K (Hartree): -349.896362
Internal energy at 298.15 K (Hartree): -349.888578
Enthalpy at 298.15 K (Hartree): -349.887634
Free energy at 298.15 K (Hartree): -349.927886
Heat capacity at 298.15 K (cal/mol K): 32.229
Atomization energy at 0 K (kcal/mol): -2053.2960442421
Atomization energy at 298.15 K (kcal/mol): -2067.0767693911
Atomization enthalpy at 298.15 K (kcal/mol): -2078.931669419
Atomization free energy at 298.15 K (kcal/mol): -1910.7078016811