Molecule SMILES: CCC1C2CC1(O)CC2
Rotational constants A, B, C (GHz): 2.44422, 1.38456, 1.10091
Dipole moment mu (Debye): 1.2015
Isotropic polarizability alpha (Bohr^3): 85.07
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.3251
Electronic spatial extent r2 (Bohr^2): 1236.7363
Zero-point vibrational energy (Hartree): 0.206887
Internal energy at 0 K (Hartree): -388.288485
Internal energy at 298.15 K (Hartree): -388.279582
Enthalpy at 298.15 K (Hartree): -388.278637
Free energy at 298.15 K (Hartree): -388.321727
Heat capacity at 298.15 K (cal/mol K): 35.458
Atomization energy at 0 K (kcal/mol): -2162.338283172
Atomization energy at 298.15 K (kcal/mol): -2177.1933037291
Atomization enthalpy at 298.15 K (kcal/mol): -2190.233568258
Atomization free energy at 298.15 K (kcal/mol): -2007.2011156291