Molecule SMILES: CC12CC1(CO)CCO2
Rotational constants A, B, C (GHz): 2.47217, 1.42117, 1.08612
Dipole moment mu (Debye): 0.9586
Isotropic polarizability alpha (Bohr^3): 78.04
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0752
HOMO-LUMO gap (Hartree): 0.3033
Electronic spatial extent r2 (Bohr^2): 1187.2201
Zero-point vibrational energy (Hartree): 0.182415
Internal energy at 0 K (Hartree): -424.217521
Internal energy at 298.15 K (Hartree): -424.20848
Enthalpy at 298.15 K (Hartree): -424.207536
Free energy at 298.15 K (Hartree): -424.250908
Heat capacity at 298.15 K (cal/mol K): 34.894
Atomization energy at 0 K (kcal/mol): -1981.474501647
Atomization energy at 298.15 K (kcal/mol): -1994.4651929651
Atomization enthalpy at 298.15 K (kcal/mol): -2006.320092993
Atomization free energy at 298.15 K (kcal/mol): -1839.543261009