Molecule SMILES: CC1C=CCOC1=O
Rotational constants A, B, C (GHz): 2.96792, 2.26055, 1.37595
Dipole moment mu (Debye): 4.0563
Isotropic polarizability alpha (Bohr^3): 66.81
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): 0.0033
HOMO-LUMO gap (Hartree): 0.2639
Electronic spatial extent r2 (Bohr^2): 889.1337
Zero-point vibrational energy (Hartree): 0.13091
Internal energy at 0 K (Hartree): -383.784211
Internal energy at 298.15 K (Hartree): -383.776637
Enthalpy at 298.15 K (Hartree): -383.775693
Free energy at 298.15 K (Hartree): -383.817353
Heat capacity at 298.15 K (cal/mol K): 27.375
Atomization energy at 0 K (kcal/mol): -1614.1018676331
Atomization energy at 298.15 K (kcal/mol): -1623.5697234251
Atomization enthalpy at 298.15 K (kcal/mol): -1632.460270937
Atomization free energy at 298.15 K (kcal/mol): -1507.8859292391