Molecule SMILES: CC1COCC=C(C)C1
Rotational constants A, B, C (GHz): 2.02419, 1.49863, 0.92454
Dipole moment mu (Debye): 1.4774
Isotropic polarizability alpha (Bohr^3): 88.22
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0172
HOMO-LUMO gap (Hartree): 0.2476
Electronic spatial extent r2 (Bohr^2): 1344.5135
Zero-point vibrational energy (Hartree): 0.206104
Internal energy at 0 K (Hartree): -388.301986
Internal energy at 298.15 K (Hartree): -388.292554
Enthalpy at 298.15 K (Hartree): -388.29161
Free energy at 298.15 K (Hartree): -388.336018
Heat capacity at 298.15 K (cal/mol K): 36.189
Atomization energy at 0 K (kcal/mol): -2170.810282181
Atomization energy at 298.15 K (kcal/mol): -2185.333350477
Atomization enthalpy at 298.15 K (kcal/mol): -2198.374242515
Atomization free energy at 298.15 K (kcal/mol): -2016.168846748