Molecule SMILES: CC1C2C=C(C)CC12C
Rotational constants A, B, C (GHz): 2.37488, 1.39396, 1.16076
Dipole moment mu (Debye): 0.2764
Isotropic polarizability alpha (Bohr^3): 92.04
HOMO energy (Hartree): -0.2129
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.2411
Electronic spatial extent r2 (Bohr^2): 1235.1788
Zero-point vibrational energy (Hartree): 0.205201
Internal energy at 0 K (Hartree): -351.17286
Internal energy at 298.15 K (Hartree): -351.163396
Enthalpy at 298.15 K (Hartree): -351.162452
Free energy at 298.15 K (Hartree): -351.206281
Heat capacity at 298.15 K (cal/mol K): 36.901
Atomization energy at 0 K (kcal/mol): -2226.4584078101
Atomization energy at 298.15 K (kcal/mol): -2240.9620233271
Atomization enthalpy at 298.15 K (kcal/mol): -2254.002915365
Atomization free energy at 298.15 K (kcal/mol): -2071.68958805