Molecule SMILES: CC1C=CC(C)C1C
Rotational constants A, B, C (GHz): 3.26684, 1.73723, 1.30647
Dipole moment mu (Debye): 0.2157
Isotropic polarizability alpha (Bohr^3): 82.93
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.259
Electronic spatial extent r2 (Bohr^2): 1038.5739
Zero-point vibrational energy (Hartree): 0.200665
Internal energy at 0 K (Hartree): -313.090451
Internal energy at 298.15 K (Hartree): -313.081917
Enthalpy at 298.15 K (Hartree): -313.080972
Free energy at 298.15 K (Hartree): -313.122727
Heat capacity at 298.15 K (cal/mol K): 33.689
Atomization energy at 0 K (kcal/mol): -2078.594069577
Atomization energy at 298.15 K (kcal/mol): -2092.792088211
Atomization enthalpy at 298.15 K (kcal/mol): -2105.239984244
Atomization free energy at 298.15 K (kcal/mol): -1932.233870417