Molecule SMILES: OC12C3C1C1C3CC21O
Rotational constants A, B, C (GHz): 2.34793, 2.25409, 1.62752
Dipole moment mu (Debye): 1.8972
Isotropic polarizability alpha (Bohr^3): 70.51
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): 0.0662
HOMO-LUMO gap (Hartree): 0.2886
Electronic spatial extent r2 (Bohr^2): 877.5332
Zero-point vibrational energy (Hartree): 0.135959
Internal energy at 0 K (Hartree): -421.743231
Internal energy at 298.15 K (Hartree): -421.73615
Enthalpy at 298.15 K (Hartree): -421.735206
Free energy at 298.15 K (Hartree): -421.774076
Heat capacity at 298.15 K (cal/mol K): 29.656
Atomization energy at 0 K (kcal/mol): -1684.5384978651
Atomization energy at 298.15 K (kcal/mol): -1695.2048958471
Atomization enthalpy at 298.15 K (kcal/mol): -1704.687811855
Atomization free energy at 298.15 K (kcal/mol): -1567.754052893