Molecule SMILES: CC1C=CC(C)(C)C1C
Rotational constants A, B, C (GHz): 2.44063, 1.361, 1.14444
Dipole moment mu (Debye): 0.1607
Isotropic polarizability alpha (Bohr^3): 93.57
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2596
Electronic spatial extent r2 (Bohr^2): 1262.2994
Zero-point vibrational energy (Hartree): 0.228447
Internal energy at 0 K (Hartree): -352.379199
Internal energy at 298.15 K (Hartree): -352.369327
Enthalpy at 298.15 K (Hartree): -352.368383
Free energy at 298.15 K (Hartree): -352.412785
Heat capacity at 298.15 K (cal/mol K): 39.612
Atomization energy at 0 K (kcal/mol): -2355.5953674471
Atomization energy at 298.15 K (kcal/mol): -2371.6200647801
Atomization enthalpy at 298.15 K (kcal/mol): -2385.846948828
Atomization free energy at 298.15 K (kcal/mol): -2187.5591249