Molecule SMILES: CC1=CCCOC1
Rotational constants A, B, C (GHz): 4.72713, 2.35609, 1.67837
Dipole moment mu (Debye): 1.2361
Isotropic polarizability alpha (Bohr^3): 66.67
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2624
Electronic spatial extent r2 (Bohr^2): 771.7952
Zero-point vibrational energy (Hartree): 0.149475
Internal energy at 0 K (Hartree): -309.731402
Internal energy at 298.15 K (Hartree): -309.724564
Enthalpy at 298.15 K (Hartree): -309.72362
Free energy at 298.15 K (Hartree): -309.761891
Heat capacity at 298.15 K (cal/mol K): 25.817
Atomization energy at 0 K (kcal/mol): -1621.145028649
Atomization energy at 298.15 K (kcal/mol): -1631.963283809
Atomization enthalpy at 298.15 K (kcal/mol): -1641.447454835
Atomization free energy at 298.15 K (kcal/mol): -1509.276489183