Molecule SMILES: CCC12CC1C(C2)C=O
Rotational constants A, B, C (GHz): 3.7774, 0.89783, 0.82541
Dipole moment mu (Debye): 3.2194
Isotropic polarizability alpha (Bohr^3): 84.24
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 1466.1785
Zero-point vibrational energy (Hartree): 0.181318
Internal energy at 0 K (Hartree): -387.078325
Internal energy at 298.15 K (Hartree): -387.069057
Enthalpy at 298.15 K (Hartree): -387.068112
Free energy at 298.15 K (Hartree): -387.112959
Heat capacity at 298.15 K (cal/mol K): 34.424
Atomization energy at 0 K (kcal/mol): -2030.8036116461
Atomization energy at 298.15 K (kcal/mol): -2043.6524859301
Atomization enthalpy at 298.15 K (kcal/mol): -2055.506758449
Atomization free energy at 298.15 K (kcal/mol): -1889.9108984031