Molecule SMILES: CC12CC1(CO)C(O)C2
Rotational constants A, B, C (GHz): 2.24194, 1.44013, 1.10432
Dipole moment mu (Debye): 2.5873
Isotropic polarizability alpha (Bohr^3): 78.71
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0574
HOMO-LUMO gap (Hartree): 0.3017
Electronic spatial extent r2 (Bohr^2): 1197.6906
Zero-point vibrational energy (Hartree): 0.181514
Internal energy at 0 K (Hartree): -424.194111
Internal energy at 298.15 K (Hartree): -424.184616
Enthalpy at 298.15 K (Hartree): -424.183672
Free energy at 298.15 K (Hartree): -424.228267
Heat capacity at 298.15 K (cal/mol K): 36.235
Atomization energy at 0 K (kcal/mol): -1966.7845159571
Atomization energy at 298.15 K (kcal/mol): -1979.4903181891
Atomization enthalpy at 298.15 K (kcal/mol): -1991.3452182171
Atomization free energy at 298.15 K (kcal/mol): -1825.3358297401