Molecule SMILES: Cc1c(cc[nH]1)C2CC2
Rotational constants A, B, C (GHz): 2.89668, 1.2656, 0.95255
Dipole moment mu (Debye): 1.888
Isotropic polarizability alpha (Bohr^3): 87.92
HOMO energy (Hartree): -0.1859
LUMO energy (Hartree): 0.0497
HOMO-LUMO gap (Hartree): 0.2357
Electronic spatial extent r2 (Bohr^2): 1279.0181
Zero-point vibrational energy (Hartree): 0.17198
Internal energy at 0 K (Hartree): -366.043576
Internal energy at 298.15 K (Hartree): -366.034681
Enthalpy at 298.15 K (Hartree): -366.033736
Free energy at 298.15 K (Hartree): -366.078047
Heat capacity at 298.15 K (cal/mol K): 33.465
Atomization energy at 0 K (kcal/mol): -1997.069982824
Atomization energy at 298.15 K (kcal/mol): -2009.264365221
Atomization enthalpy at 298.15 K (kcal/mol): -2020.525641735
Atomization free energy at 298.15 K (kcal/mol): -1862.7083832531