Molecule SMILES: CC1C=CC(C)C2CC12
Rotational constants A, B, C (GHz): 2.99497, 1.33626, 1.06206
Dipole moment mu (Debye): 0.3308
Isotropic polarizability alpha (Bohr^3): 91.17
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2609
Electronic spatial extent r2 (Bohr^2): 1243.0207
Zero-point vibrational energy (Hartree): 0.207096
Internal energy at 0 K (Hartree): -351.168001
Internal energy at 298.15 K (Hartree): -351.159218
Enthalpy at 298.15 K (Hartree): -351.158274
Free energy at 298.15 K (Hartree): -351.200993
Heat capacity at 298.15 K (cal/mol K): 35.173
Atomization energy at 0 K (kcal/mol): -2223.409341579
Atomization energy at 298.15 K (kcal/mol): -2238.3402907251
Atomization enthalpy at 298.15 K (kcal/mol): -2251.381182763
Atomization free energy at 298.15 K (kcal/mol): -2068.371320458