Molecule SMILES: CC1=CC(CCC1)(C)C
Rotational constants A, B, C (GHz): 2.31445, 1.30005, 1.04278
Dipole moment mu (Debye): 0.31
Isotropic polarizability alpha (Bohr^3): 96.05
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0346
HOMO-LUMO gap (Hartree): 0.261
Electronic spatial extent r2 (Bohr^2): 1338.1326
Zero-point vibrational energy (Hartree): 0.229072
Internal energy at 0 K (Hartree): -352.394828
Internal energy at 298.15 K (Hartree): -352.385003
Enthalpy at 298.15 K (Hartree): -352.384059
Free energy at 298.15 K (Hartree): -352.428585
Heat capacity at 298.15 K (cal/mol K): 38.905
Atomization energy at 0 K (kcal/mol): -2365.4027056081
Atomization energy at 298.15 K (kcal/mol): -2381.4568958641
Atomization enthalpy at 298.15 K (kcal/mol): -2395.683779912
Atomization free energy at 298.15 K (kcal/mol): -2197.4737671001