Molecule SMILES: CC1C(O)C11CCC=C1
Rotational constants A, B, C (GHz): 2.80286, 1.19811, 1.17009
Dipole moment mu (Debye): 1.3073
Isotropic polarizability alpha (Bohr^3): 85.66
HOMO energy (Hartree): -0.2142
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.2444
Electronic spatial extent r2 (Bohr^2): 1209.7319
Zero-point vibrational energy (Hartree): 0.18256
Internal energy at 0 K (Hartree): -387.088264
Internal energy at 298.15 K (Hartree): -387.079178
Enthalpy at 298.15 K (Hartree): -387.078234
Free energy at 298.15 K (Hartree): -387.122058
Heat capacity at 298.15 K (cal/mol K): 34.709
Atomization energy at 0 K (kcal/mol): -2037.040423597
Atomization energy at 298.15 K (kcal/mol): -2050.003504519
Atomization enthalpy at 298.15 K (kcal/mol): -2061.858404547
Atomization free energy at 298.15 K (kcal/mol): -1895.620602794