Molecule SMILES: CCC1=CCCOC1C
Rotational constants A, B, C (GHz): 2.35821, 1.31571, 0.9876
Dipole moment mu (Debye): 1.1204
Isotropic polarizability alpha (Bohr^3): 88.82
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.26
Electronic spatial extent r2 (Bohr^2): 1323.8984
Zero-point vibrational energy (Hartree): 0.206169
Internal energy at 0 K (Hartree): -388.310375
Internal energy at 298.15 K (Hartree): -388.300902
Enthalpy at 298.15 K (Hartree): -388.299958
Free energy at 298.15 K (Hartree): -388.344593
Heat capacity at 298.15 K (cal/mol K): 36.193
Atomization energy at 0 K (kcal/mol): -2176.0744551821
Atomization energy at 298.15 K (kcal/mol): -2190.5717956091
Atomization enthalpy at 298.15 K (kcal/mol): -2203.612687647
Atomization free energy at 298.15 K (kcal/mol): -2021.549736423