Molecule SMILES: CCC12OC3C(C13)C2=O
Rotational constants A, B, C (GHz): 2.68869, 1.72153, 1.29176
Dipole moment mu (Debye): 3.1803
Isotropic polarizability alpha (Bohr^3): 71.48
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): -0.0024
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 1010.5471
Zero-point vibrational energy (Hartree): 0.134699
Internal energy at 0 K (Hartree): -421.780678
Internal energy at 298.15 K (Hartree): -421.772803
Enthalpy at 298.15 K (Hartree): -421.771858
Free energy at 298.15 K (Hartree): -421.813216
Heat capacity at 298.15 K (cal/mol K): 30.088
Atomization energy at 0 K (kcal/mol): -1708.0368273881
Atomization energy at 298.15 K (kcal/mol): -1718.204983224
Atomization enthalpy at 298.15 K (kcal/mol): -1727.687271723
Atomization free energy at 298.15 K (kcal/mol): -1592.314755153