Molecule SMILES: CC1C2(C)CC=CC12C
Rotational constants A, B, C (GHz): 1.8031, 1.65713, 1.59282
Dipole moment mu (Debye): 0.1737
Isotropic polarizability alpha (Bohr^3): 90.84
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2437
Electronic spatial extent r2 (Bohr^2): 1121.4437
Zero-point vibrational energy (Hartree): 0.205053
Internal energy at 0 K (Hartree): -351.168982
Internal energy at 298.15 K (Hartree): -351.159526
Enthalpy at 298.15 K (Hartree): -351.158582
Free energy at 298.15 K (Hartree): -351.202136
Heat capacity at 298.15 K (cal/mol K): 37.152
Atomization energy at 0 K (kcal/mol): -2224.0249279081
Atomization energy at 298.15 K (kcal/mol): -2238.5335634971
Atomization enthalpy at 298.15 K (kcal/mol): -2251.574455535
Atomization free energy at 298.15 K (kcal/mol): -2069.0885632451