Molecule SMILES: CC1C=C(C)CC1(C)C
Rotational constants A, B, C (GHz): 2.28394, 1.31858, 1.0507
Dipole moment mu (Debye): 0.2568
Isotropic polarizability alpha (Bohr^3): 94.89
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): 0.0329
HOMO-LUMO gap (Hartree): 0.2564
Electronic spatial extent r2 (Bohr^2): 1333.005
Zero-point vibrational energy (Hartree): 0.227702
Internal energy at 0 K (Hartree): -352.389949
Internal energy at 298.15 K (Hartree): -352.379752
Enthalpy at 298.15 K (Hartree): -352.378808
Free energy at 298.15 K (Hartree): -352.424029
Heat capacity at 298.15 K (cal/mol K): 40.023
Atomization energy at 0 K (kcal/mol): -2362.341089197
Atomization energy at 298.15 K (kcal/mol): -2378.1618461051
Atomization enthalpy at 298.15 K (kcal/mol): -2392.388730153
Atomization free energy at 298.15 K (kcal/mol): -2194.6148360961