Molecule SMILES: CCC1=CCOCC1C
Rotational constants A, B, C (GHz): 2.40083, 1.28417, 0.9572
Dipole moment mu (Debye): 1.3707
Isotropic polarizability alpha (Bohr^3): 88.44
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2588
Electronic spatial extent r2 (Bohr^2): 1339.7107
Zero-point vibrational energy (Hartree): 0.206379
Internal energy at 0 K (Hartree): -388.306306
Internal energy at 298.15 K (Hartree): -388.296872
Enthalpy at 298.15 K (Hartree): -388.295928
Free energy at 298.15 K (Hartree): -388.340346
Heat capacity at 298.15 K (cal/mol K): 36.068
Atomization energy at 0 K (kcal/mol): -2173.5211210611
Atomization energy at 298.15 K (kcal/mol): -2188.0429343391
Atomization enthalpy at 298.15 K (kcal/mol): -2201.083826377
Atomization free energy at 298.15 K (kcal/mol): -2018.8847057001