Molecule SMILES: CCn1c(coc1=O)C
Rotational constants A, B, C (GHz): 1.96883, 1.87785, 1.04535
Dipole moment mu (Debye): 4.9953
Isotropic polarizability alpha (Bohr^3): 73.79
HOMO energy (Hartree): -0.2063
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2374
Electronic spatial extent r2 (Bohr^2): 1157.0423
Zero-point vibrational energy (Hartree): 0.14731
Internal energy at 0 K (Hartree): -439.15255
Internal energy at 298.15 K (Hartree): -439.143529
Enthalpy at 298.15 K (Hartree): -439.142585
Free energy at 298.15 K (Hartree): -439.187113
Heat capacity at 298.15 K (cal/mol K): 32.59
Atomization energy at 0 K (kcal/mol): -1792.443062978
Atomization energy at 298.15 K (kcal/mol): -1802.780018735
Atomization enthalpy at 298.15 K (kcal/mol): -1812.855930748
Atomization free energy at 298.15 K (kcal/mol): -1670.998108663