Molecule SMILES: CC1CC=CC1C
Rotational constants A, B, C (GHz): 3.43018, 2.83269, 1.81503
Dipole moment mu (Debye): 0.1293
Isotropic polarizability alpha (Bohr^3): 71.81
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0292
HOMO-LUMO gap (Hartree): 0.2637
Electronic spatial extent r2 (Bohr^2): 772.1444
Zero-point vibrational energy (Hartree): 0.172517
Internal energy at 0 K (Hartree): -273.803873
Internal energy at 298.15 K (Hartree): -273.79658
Enthalpy at 298.15 K (Hartree): -273.795636
Free energy at 298.15 K (Hartree): -273.834701
Heat capacity at 298.15 K (cal/mol K): 28.207
Atomization energy at 0 K (kcal/mol): -1802.954466237
Atomization energy at 298.15 K (kcal/mol): -1815.264937799
Atomization enthalpy at 298.15 K (kcal/mol): -1825.935100835
Atomization free energy at 298.15 K (kcal/mol): -1678.183714222