Molecule SMILES: OC12CC(C1)OCC=C2
Rotational constants A, B, C (GHz): 2.80984, 1.68401, 1.28631
Dipole moment mu (Debye): 1.8955
Isotropic polarizability alpha (Bohr^3): 75.94
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0062
HOMO-LUMO gap (Hartree): 0.246
Electronic spatial extent r2 (Bohr^2): 1014.8
Zero-point vibrational energy (Hartree): 0.160144
Internal energy at 0 K (Hartree): -423.004992
Internal energy at 298.15 K (Hartree): -422.997344
Enthalpy at 298.15 K (Hartree): -422.996399
Free energy at 298.15 K (Hartree): -423.0365
Heat capacity at 298.15 K (cal/mol K): 31.419
Atomization energy at 0 K (kcal/mol): -1848.4532613001
Atomization energy at 298.15 K (kcal/mol): -1860.540967167
Atomization enthalpy at 298.15 K (kcal/mol): -1871.209247676
Atomization free energy at 298.15 K (kcal/mol): -1718.713893023