Molecule SMILES: CC1C=CC2(C)CC12C
Rotational constants A, B, C (GHz): 2.42628, 1.60255, 1.20037
Dipole moment mu (Debye): 0.2392
Isotropic polarizability alpha (Bohr^3): 90.83
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.2442
Electronic spatial extent r2 (Bohr^2): 1165.876
Zero-point vibrational energy (Hartree): 0.205039
Internal energy at 0 K (Hartree): -351.168824
Internal energy at 298.15 K (Hartree): -351.159403
Enthalpy at 298.15 K (Hartree): -351.158459
Free energy at 298.15 K (Hartree): -351.202024
Heat capacity at 298.15 K (cal/mol K): 37.158
Atomization energy at 0 K (kcal/mol): -2223.925781486
Atomization energy at 298.15 K (kcal/mol): -2238.4563798901
Atomization enthalpy at 298.15 K (kcal/mol): -2251.497271928
Atomization free energy at 298.15 K (kcal/mol): -2069.0182822371