Molecule SMILES: CC1=CCCOCC1
Rotational constants A, B, C (GHz): 3.29118, 1.73529, 1.2305
Dipole moment mu (Debye): 1.1051
Isotropic polarizability alpha (Bohr^3): 77.64
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2486
Electronic spatial extent r2 (Bohr^2): 1030.1046
Zero-point vibrational energy (Hartree): 0.178399
Internal energy at 0 K (Hartree): -349.014804
Internal energy at 298.15 K (Hartree): -349.006866
Enthalpy at 298.15 K (Hartree): -349.005922
Free energy at 298.15 K (Hartree): -349.04693
Heat capacity at 298.15 K (cal/mol K): 30.516
Atomization energy at 0 K (kcal/mol): -1894.7916634051
Atomization energy at 298.15 K (kcal/mol): -1907.5859444061
Atomization enthalpy at 298.15 K (kcal/mol): -1918.848475938
Atomization free energy at 298.15 K (kcal/mol): -1761.452275995