Molecule SMILES: CC1=CC2CC3CC1C23
Rotational constants A, B, C (GHz): 3.03216, 1.65102, 1.33005
Dipole moment mu (Debye): 0.2494
Isotropic polarizability alpha (Bohr^3): 87.16
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): 0.0281
HOMO-LUMO gap (Hartree): 0.2463
Electronic spatial extent r2 (Bohr^2): 1046.721
Zero-point vibrational energy (Hartree): 0.185157
Internal energy at 0 K (Hartree): -349.948633
Internal energy at 298.15 K (Hartree): -349.941291
Enthalpy at 298.15 K (Hartree): -349.940347
Free energy at 298.15 K (Hartree): -349.980001
Heat capacity at 298.15 K (cal/mol K): 30.525
Atomization energy at 0 K (kcal/mol): -2086.096567181
Atomization energy at 298.15 K (kcal/mol): -2100.1546513081
Atomization enthalpy at 298.15 K (kcal/mol): -2112.009551336
Atomization free energy at 298.15 K (kcal/mol): -1943.4104332161