Molecule SMILES: CC1CC2(O)CC3C1C23
Rotational constants A, B, C (GHz): 2.76346, 1.59351, 1.35297
Dipole moment mu (Debye): 1.1021
Isotropic polarizability alpha (Bohr^3): 80.61
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.319
Electronic spatial extent r2 (Bohr^2): 1049.7496
Zero-point vibrational energy (Hartree): 0.183707
Internal energy at 0 K (Hartree): -387.074199
Internal energy at 298.15 K (Hartree): -387.066193
Enthalpy at 298.15 K (Hartree): -387.065249
Free energy at 298.15 K (Hartree): -387.106048
Heat capacity at 298.15 K (cal/mol K): 32.948
Atomization energy at 0 K (kcal/mol): -2028.2145095121
Atomization energy at 298.15 K (kcal/mol): -2041.8553001541
Atomization enthalpy at 298.15 K (kcal/mol): -2053.710200182
Atomization free energy at 298.15 K (kcal/mol): -1885.574183704