Molecule SMILES: CC12CC(CO1)C2CO
Rotational constants A, B, C (GHz): 2.37956, 1.53289, 1.26323
Dipole moment mu (Debye): 1.4948
Isotropic polarizability alpha (Bohr^3): 78.26
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0725
HOMO-LUMO gap (Hartree): 0.3072
Electronic spatial extent r2 (Bohr^2): 1109.6094
Zero-point vibrational energy (Hartree): 0.182928
Internal energy at 0 K (Hartree): -424.205558
Internal energy at 298.15 K (Hartree): -424.196878
Enthalpy at 298.15 K (Hartree): -424.195933
Free energy at 298.15 K (Hartree): -424.238597
Heat capacity at 298.15 K (cal/mol K): 33.86
Atomization energy at 0 K (kcal/mol): -1973.9676114801
Atomization energy at 298.15 K (kcal/mol): -1987.1848335471
Atomization enthalpy at 298.15 K (kcal/mol): -1999.0391060661
Atomization free energy at 298.15 K (kcal/mol): -1831.8179977101