Molecule SMILES: CC1C=C(C)C2CC12O
Rotational constants A, B, C (GHz): 2.44259, 1.46504, 1.1073
Dipole moment mu (Debye): 1.1369
Isotropic polarizability alpha (Bohr^3): 84.76
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2447
Electronic spatial extent r2 (Bohr^2): 1197.2633
Zero-point vibrational energy (Hartree): 0.181359
Internal energy at 0 K (Hartree): -387.095613
Internal energy at 298.15 K (Hartree): -387.086395
Enthalpy at 298.15 K (Hartree): -387.085451
Free energy at 298.15 K (Hartree): -387.128817
Heat capacity at 298.15 K (cal/mol K): 35.928
Atomization energy at 0 K (kcal/mol): -2041.6519872381
Atomization energy at 298.15 K (kcal/mol): -2054.5322369721
Atomization enthalpy at 298.15 K (kcal/mol): -2066.387137
Atomization free energy at 298.15 K (kcal/mol): -1899.8619361251