Molecule SMILES: CC12CC1C(CO)OC2
Rotational constants A, B, C (GHz): 3.94325, 1.058, 0.94643
Dipole moment mu (Debye): 2.8136
Isotropic polarizability alpha (Bohr^3): 78.47
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0861
HOMO-LUMO gap (Hartree): 0.3321
Electronic spatial extent r2 (Bohr^2): 1307.4924
Zero-point vibrational energy (Hartree): 0.182955
Internal energy at 0 K (Hartree): -424.221977
Internal energy at 298.15 K (Hartree): -424.21311
Enthalpy at 298.15 K (Hartree): -424.212166
Free energy at 298.15 K (Hartree): -424.255281
Heat capacity at 298.15 K (cal/mol K): 34.209
Atomization energy at 0 K (kcal/mol): -1984.2706817511
Atomization energy at 298.15 K (kcal/mol): -1997.3705596351
Atomization enthalpy at 298.15 K (kcal/mol): -2009.2254596631
Atomization free energy at 298.15 K (kcal/mol): -1842.2873578661