Molecule SMILES: O=CCC12CC1CC2=O
Rotational constants A, B, C (GHz): 3.03514, 1.17545, 0.94818
Dipole moment mu (Debye): 3.6855
Isotropic polarizability alpha (Bohr^3): 74.01
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): -0.0251
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 1227.1672
Zero-point vibrational energy (Hartree): 0.134153
Internal energy at 0 K (Hartree): -421.827104
Internal energy at 298.15 K (Hartree): -421.818556
Enthalpy at 298.15 K (Hartree): -421.817612
Free energy at 298.15 K (Hartree): -421.861607
Heat capacity at 298.15 K (cal/mol K): 30.826
Atomization energy at 0 K (kcal/mol): -1737.1695602221
Atomization energy at 298.15 K (kcal/mol): -1746.9154025011
Atomization enthalpy at 298.15 K (kcal/mol): -1756.398318509
Atomization free energy at 298.15 K (kcal/mol): -1622.680543172