Molecule SMILES: OCC12CC1OCC=C2
Rotational constants A, B, C (GHz): 3.16942, 1.30505, 1.07311
Dipole moment mu (Debye): 2.113
Isotropic polarizability alpha (Bohr^3): 77.33
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2493
Electronic spatial extent r2 (Bohr^2): 1156.0442
Zero-point vibrational energy (Hartree): 0.159607
Internal energy at 0 K (Hartree): -423.001568
Internal energy at 298.15 K (Hartree): -422.993166
Enthalpy at 298.15 K (Hartree): -422.992222
Free energy at 298.15 K (Hartree): -423.034543
Heat capacity at 298.15 K (cal/mol K): 32.161
Atomization energy at 0 K (kcal/mol): -1846.3046704841
Atomization energy at 298.15 K (kcal/mol): -1857.919234565
Atomization enthalpy at 298.15 K (kcal/mol): -1868.5881425831
Atomization free energy at 298.15 K (kcal/mol): -1717.4858579101