Molecule SMILES: CC1OC11C2CC1C2=O
Rotational constants A, B, C (GHz): 3.6442, 1.25218, 1.12844
Dipole moment mu (Debye): 4.2982
Isotropic polarizability alpha (Bohr^3): 73.44
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0038
HOMO-LUMO gap (Hartree): 0.2509
Electronic spatial extent r2 (Bohr^2): 1116.764
Zero-point vibrational energy (Hartree): 0.134719
Internal energy at 0 K (Hartree): -421.769705
Internal energy at 298.15 K (Hartree): -421.761853
Enthalpy at 298.15 K (Hartree): -421.760909
Free energy at 298.15 K (Hartree): -421.802033
Heat capacity at 298.15 K (cal/mol K): 30.203
Atomization energy at 0 K (kcal/mol): -1701.1511711311
Atomization energy at 298.15 K (kcal/mol): -1711.333759674
Atomization enthalpy at 298.15 K (kcal/mol): -1720.816675682
Atomization free energy at 298.15 K (kcal/mol): -1585.297322006