Molecule SMILES: CCC12CC1CCCO2
Rotational constants A, B, C (GHz): 2.97537, 1.2764, 1.06448
Dipole moment mu (Debye): 1.199
Isotropic polarizability alpha (Bohr^3): 85.17
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.3018
Electronic spatial extent r2 (Bohr^2): 1256.8748
Zero-point vibrational energy (Hartree): 0.207026
Internal energy at 0 K (Hartree): -388.290641
Internal energy at 298.15 K (Hartree): -388.281777
Enthalpy at 298.15 K (Hartree): -388.280833
Free energy at 298.15 K (Hartree): -388.32391
Heat capacity at 298.15 K (cal/mol K): 34.966
Atomization energy at 0 K (kcal/mol): -2163.6911925761
Atomization energy at 298.15 K (kcal/mol): -2178.5706859841
Atomization enthalpy at 298.15 K (kcal/mol): -2191.611578022
Atomization free energy at 298.15 K (kcal/mol): -2008.5709677761