Molecule SMILES: CCC1CCC(C)=CC1
Rotational constants A, B, C (GHz): 3.81274, 0.8837, 0.75901
Dipole moment mu (Debye): 0.2352
Isotropic polarizability alpha (Bohr^3): 96.01
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0364
HOMO-LUMO gap (Hartree): 0.2614
Electronic spatial extent r2 (Bohr^2): 1623.1067
Zero-point vibrational energy (Hartree): 0.229837
Internal energy at 0 K (Hartree): -352.393765
Internal energy at 298.15 K (Hartree): -352.383937
Enthalpy at 298.15 K (Hartree): -352.382993
Free energy at 298.15 K (Hartree): -352.428186
Heat capacity at 298.15 K (cal/mol K): 37.849
Atomization energy at 0 K (kcal/mol): -2364.735663541
Atomization energy at 298.15 K (kcal/mol): -2380.7879712701
Atomization enthalpy at 298.15 K (kcal/mol): -2395.014855318
Atomization free energy at 298.15 K (kcal/mol): -2197.223391009