Molecule SMILES: C1CC2C=CCOCC12
Rotational constants A, B, C (GHz): 2.85146, 1.54955, 1.12983
Dipole moment mu (Debye): 1.6062
Isotropic polarizability alpha (Bohr^3): 83.08
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.008
HOMO-LUMO gap (Hartree): 0.2462
Electronic spatial extent r2 (Bohr^2): 1121.9636
Zero-point vibrational energy (Hartree): 0.185338
Internal energy at 0 K (Hartree): -387.073553
Internal energy at 298.15 K (Hartree): -387.065796
Enthalpy at 298.15 K (Hartree): -387.064851
Free energy at 298.15 K (Hartree): -387.105612
Heat capacity at 298.15 K (cal/mol K): 31.15
Atomization energy at 0 K (kcal/mol): -2027.8091386981
Atomization energy at 298.15 K (kcal/mol): -2041.6061790811
Atomization enthalpy at 298.15 K (kcal/mol): -2053.4604516
Atomization free energy at 298.15 K (kcal/mol): -1885.3005897801