Molecule SMILES: CC1(C)C2C3C=CC1C23
Rotational constants A, B, C (GHz): 2.85445, 1.73156, 1.51008
Dipole moment mu (Debye): 0.3636
Isotropic polarizability alpha (Bohr^3): 85.72
HOMO energy (Hartree): -0.2158
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2323
Electronic spatial extent r2 (Bohr^2): 993.1787
Zero-point vibrational energy (Hartree): 0.183355
Internal energy at 0 K (Hartree): -349.932276
Internal energy at 298.15 K (Hartree): -349.924531
Enthalpy at 298.15 K (Hartree): -349.923586
Free energy at 298.15 K (Hartree): -349.963645
Heat capacity at 298.15 K (cal/mol K): 32.586
Atomization energy at 0 K (kcal/mol): -2075.832402468
Atomization energy at 298.15 K (kcal/mol): -2089.6376004681
Atomization enthalpy at 298.15 K (kcal/mol): -2101.491872987
Atomization free energy at 298.15 K (kcal/mol): -1933.146896012