Molecule SMILES: CC1(C)C=CC2CC1C2
Rotational constants A, B, C (GHz): 2.60786, 1.54034, 1.49518
Dipole moment mu (Debye): 0.1826
Isotropic polarizability alpha (Bohr^3): 89.82
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2535
Electronic spatial extent r2 (Bohr^2): 1071.1779
Zero-point vibrational energy (Hartree): 0.207417
Internal energy at 0 K (Hartree): -351.159715
Internal energy at 298.15 K (Hartree): -351.151468
Enthalpy at 298.15 K (Hartree): -351.150523
Free energy at 298.15 K (Hartree): -351.191553
Heat capacity at 298.15 K (cal/mol K): 34.558
Atomization energy at 0 K (kcal/mol): -2218.209802005
Atomization energy at 298.15 K (kcal/mol): -2233.4770959751
Atomization enthalpy at 298.15 K (kcal/mol): -2246.517360504
Atomization free energy at 298.15 K (kcal/mol): -2062.4476354981