Molecule SMILES: CC1CCC2(CO2)CC1
Rotational constants A, B, C (GHz): 3.41731, 1.12423, 0.98392
Dipole moment mu (Debye): 1.7337
Isotropic polarizability alpha (Bohr^3): 85.63
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.3345
Electronic spatial extent r2 (Bohr^2): 1312.2815
Zero-point vibrational energy (Hartree): 0.207069
Internal energy at 0 K (Hartree): -388.304155
Internal energy at 298.15 K (Hartree): -388.295458
Enthalpy at 298.15 K (Hartree): -388.294514
Free energy at 298.15 K (Hartree): -388.337116
Heat capacity at 298.15 K (cal/mol K): 34.722
Atomization energy at 0 K (kcal/mol): -2172.171349202
Atomization energy at 298.15 K (kcal/mol): -2187.1556366131
Atomization enthalpy at 298.15 K (kcal/mol): -2200.196528651
Atomization free energy at 298.15 K (kcal/mol): -2016.8578516301