Molecule SMILES: CCC(O)C1(C)CC1C
Rotational constants A, B, C (GHz): 2.29023, 1.0725, 0.96958
Dipole moment mu (Debye): 1.3754
Isotropic polarizability alpha (Bohr^3): 89.14
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): 0.0701
HOMO-LUMO gap (Hartree): 0.3239
Electronic spatial extent r2 (Bohr^2): 1447.5078
Zero-point vibrational energy (Hartree): 0.226213
Internal energy at 0 K (Hartree): -389.488879
Internal energy at 298.15 K (Hartree): -389.477509
Enthalpy at 298.15 K (Hartree): -389.476565
Free energy at 298.15 K (Hartree): -389.52515
Heat capacity at 298.15 K (cal/mol K): 42.098
Atomization energy at 0 K (kcal/mol): -2287.744701804
Atomization energy at 298.15 K (kcal/mol): -2302.828763146
Atomization enthalpy at 298.15 K (kcal/mol): -2317.055647194
Atomization free energy at 298.15 K (kcal/mol): -2121.13729725