Molecule SMILES: CC1C2CCC1OCO2
Rotational constants A, B, C (GHz): 2.50588, 1.66021, 1.58616
Dipole moment mu (Debye): 1.8783
Isotropic polarizability alpha (Bohr^3): 76.1
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.3213
Electronic spatial extent r2 (Bohr^2): 1000.021
Zero-point vibrational energy (Hartree): 0.185959
Internal energy at 0 K (Hartree): -424.24205
Internal energy at 298.15 K (Hartree): -424.234556
Enthalpy at 298.15 K (Hartree): -424.233612
Free energy at 298.15 K (Hartree): -424.273445
Heat capacity at 298.15 K (cal/mol K): 30.916
Atomization energy at 0 K (kcal/mol): -1996.8666699081
Atomization energy at 298.15 K (kcal/mol): -2010.8281176491
Atomization enthalpy at 298.15 K (kcal/mol): -2022.683017677
Atomization free energy at 298.15 K (kcal/mol): -1853.6854313421