Molecule SMILES: CC1=CCOC1C=O
Rotational constants A, B, C (GHz): 2.7069, 2.13119, 1.40008
Dipole moment mu (Debye): 3.5357
Isotropic polarizability alpha (Bohr^3): 67.68
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.2014
Electronic spatial extent r2 (Bohr^2): 908.9344
Zero-point vibrational energy (Hartree): 0.128926
Internal energy at 0 K (Hartree): -383.751057
Internal energy at 298.15 K (Hartree): -383.743118
Enthalpy at 298.15 K (Hartree): -383.742174
Free energy at 298.15 K (Hartree): -383.783877
Heat capacity at 298.15 K (cal/mol K): 28.039
Atomization energy at 0 K (kcal/mol): -1593.2974342471
Atomization energy at 298.15 K (kcal/mol): -1602.536249254
Atomization enthalpy at 298.15 K (kcal/mol): -1611.426796766
Atomization free energy at 298.15 K (kcal/mol): -1486.8794379551