Molecule SMILES: CCC1COCCC1=O
Rotational constants A, B, C (GHz): 2.76265, 1.25125, 0.94697
Dipole moment mu (Debye): 1.4572
Isotropic polarizability alpha (Bohr^3): 78.88
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1294.9892
Zero-point vibrational energy (Hartree): 0.183144
Internal energy at 0 K (Hartree): -424.259205
Internal energy at 298.15 K (Hartree): -424.250204
Enthalpy at 298.15 K (Hartree): -424.24926
Free energy at 298.15 K (Hartree): -424.293085
Heat capacity at 298.15 K (cal/mol K): 33.802
Atomization energy at 0 K (kcal/mol): -2007.6315868031
Atomization energy at 298.15 K (kcal/mol): -2020.647378481
Atomization enthalpy at 298.15 K (kcal/mol): -2032.502278509
Atomization free energy at 298.15 K (kcal/mol): -1866.009708102