Molecule SMILES: O=CC1C=CCC2CC12
Rotational constants A, B, C (GHz): 3.144, 1.28529, 1.01798
Dipole moment mu (Debye): 3.0936
Isotropic polarizability alpha (Bohr^3): 81.22
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): -0.023
HOMO-LUMO gap (Hartree): 0.2133
Electronic spatial extent r2 (Bohr^2): 1183.0514
Zero-point vibrational energy (Hartree): 0.160381
Internal energy at 0 K (Hartree): -385.90039
Internal energy at 298.15 K (Hartree): -385.89235
Enthalpy at 298.15 K (Hartree): -385.891406
Free energy at 298.15 K (Hartree): -385.93378
Heat capacity at 298.15 K (cal/mol K): 30.685
Atomization energy at 0 K (kcal/mol): -1919.4904176451
Atomization energy at 298.15 K (kcal/mol): -1931.3327674931
Atomization enthalpy at 298.15 K (kcal/mol): -1942.001675511
Atomization free energy at 298.15 K (kcal/mol): -1791.188044978