Molecule SMILES: CC(O)C1=CCC2CC12
Rotational constants A, B, C (GHz): 3.0035, 1.18211, 1.05596
Dipole moment mu (Debye): 1.7147
Isotropic polarizability alpha (Bohr^3): 84.25
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 1251.8309
Zero-point vibrational energy (Hartree): 0.182614
Internal energy at 0 K (Hartree): -387.090647
Internal energy at 298.15 K (Hartree): -387.081666
Enthalpy at 298.15 K (Hartree): -387.080722
Free energy at 298.15 K (Hartree): -387.124398
Heat capacity at 298.15 K (cal/mol K): 34.56
Atomization energy at 0 K (kcal/mol): -2038.535777544
Atomization energy at 298.15 K (kcal/mol): -2051.564746911
Atomization enthalpy at 298.15 K (kcal/mol): -2063.419646939
Atomization free energy at 298.15 K (kcal/mol): -1897.088973854