Molecule SMILES: CC12CC(C1)CCC2=O
Rotational constants A, B, C (GHz): 2.33043, 1.88666, 1.28047
Dipole moment mu (Debye): 2.8714
Isotropic polarizability alpha (Bohr^3): 81.59
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): -0.0044
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 1058.6162
Zero-point vibrational energy (Hartree): 0.183973
Internal energy at 0 K (Hartree): -387.122457
Internal energy at 298.15 K (Hartree): -387.114279
Enthalpy at 298.15 K (Hartree): -387.113335
Free energy at 298.15 K (Hartree): -387.154909
Heat capacity at 298.15 K (cal/mol K): 32.615
Atomization energy at 0 K (kcal/mol): -2058.4968388341
Atomization energy at 298.15 K (kcal/mol): -2072.0296979281
Atomization enthalpy at 298.15 K (kcal/mol): -2083.884597956
Atomization free energy at 298.15 K (kcal/mol): -1916.234900953