Molecule SMILES: CCC12C3OC1C(O)C23
Rotational constants A, B, C (GHz): 2.59662, 1.43453, 1.18157
Dipole moment mu (Debye): 0.9298
Isotropic polarizability alpha (Bohr^3): 74.59
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): 0.0705
HOMO-LUMO gap (Hartree): 0.2959
Electronic spatial extent r2 (Bohr^2): 1129.7902
Zero-point vibrational energy (Hartree): 0.158484
Internal energy at 0 K (Hartree): -422.952985
Internal energy at 298.15 K (Hartree): -422.9446
Enthalpy at 298.15 K (Hartree): -422.943656
Free energy at 298.15 K (Hartree): -422.986113
Heat capacity at 298.15 K (cal/mol K): 32.156
Atomization energy at 0 K (kcal/mol): -1815.8184007371
Atomization energy at 298.15 K (kcal/mol): -1827.443632471
Atomization enthalpy at 298.15 K (kcal/mol): -1838.112540489
Atomization free energy at 298.15 K (kcal/mol): -1687.09559704