Molecule SMILES: CC1=C2CCC2(O)CC1
Rotational constants A, B, C (GHz): 2.46258, 1.56111, 1.16714
Dipole moment mu (Debye): 1.4333
Isotropic polarizability alpha (Bohr^3): 86.76
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2402
Electronic spatial extent r2 (Bohr^2): 1151.7782
Zero-point vibrational energy (Hartree): 0.182223
Internal energy at 0 K (Hartree): -387.082259
Internal energy at 298.15 K (Hartree): -387.073398
Enthalpy at 298.15 K (Hartree): -387.072454
Free energy at 298.15 K (Hartree): -387.115322
Heat capacity at 298.15 K (cal/mol K): 34.639
Atomization energy at 0 K (kcal/mol): -2033.2722320521
Atomization energy at 298.15 K (kcal/mol): -2046.3765024991
Atomization enthalpy at 298.15 K (kcal/mol): -2058.231402527
Atomization free energy at 298.15 K (kcal/mol): -1891.3937021701