Molecule SMILES: CCC12OC3C(C13)C2O
Rotational constants A, B, C (GHz): 2.6742, 1.65433, 1.33717
Dipole moment mu (Debye): 1.9901
Isotropic polarizability alpha (Bohr^3): 73.65
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0713
HOMO-LUMO gap (Hartree): 0.3073
Electronic spatial extent r2 (Bohr^2): 1028.9846
Zero-point vibrational energy (Hartree): 0.158994
Internal energy at 0 K (Hartree): -422.968768
Internal energy at 298.15 K (Hartree): -422.960742
Enthalpy at 298.15 K (Hartree): -422.959798
Free energy at 298.15 K (Hartree): -423.001137
Heat capacity at 298.15 K (cal/mol K): 31.788
Atomization energy at 0 K (kcal/mol): -1825.7223752841
Atomization energy at 298.15 K (kcal/mol): -1837.572882749
Atomization enthalpy at 298.15 K (kcal/mol): -1848.241790767
Atomization free energy at 298.15 K (kcal/mol): -1696.5232922561