Molecule SMILES: CC1CCOCC=C1C
Rotational constants A, B, C (GHz): 2.33713, 1.42955, 0.97953
Dipole moment mu (Debye): 1.5492
Isotropic polarizability alpha (Bohr^3): 87.7
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.245
Electronic spatial extent r2 (Bohr^2): 1290.9474
Zero-point vibrational energy (Hartree): 0.206519
Internal energy at 0 K (Hartree): -388.297138
Internal energy at 298.15 K (Hartree): -388.287949
Enthalpy at 298.15 K (Hartree): -388.287004
Free energy at 298.15 K (Hartree): -388.330707
Heat capacity at 298.15 K (cal/mol K): 35.949
Atomization energy at 0 K (kcal/mol): -2167.7681185491
Atomization energy at 298.15 K (kcal/mol): -2182.4436715321
Atomization enthalpy at 298.15 K (kcal/mol): -2195.483936061
Atomization free energy at 298.15 K (kcal/mol): -2012.8361464491