Molecule SMILES: CC1=CCCOC1CO
Rotational constants A, B, C (GHz): 2.17525, 1.47288, 0.94256
Dipole moment mu (Debye): 2.5112
Isotropic polarizability alpha (Bohr^3): 81.53
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0199
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 1281.2063
Zero-point vibrational energy (Hartree): 0.18306
Internal energy at 0 K (Hartree): -424.235926
Internal energy at 298.15 K (Hartree): -424.226841
Enthalpy at 298.15 K (Hartree): -424.225897
Free energy at 298.15 K (Hartree): -424.269665
Heat capacity at 298.15 K (cal/mol K): 34.623
Atomization energy at 0 K (kcal/mol): -1993.0238047921
Atomization energy at 298.15 K (kcal/mol): -2005.986885714
Atomization enthalpy at 298.15 K (kcal/mol): -2017.841785742
Atomization free energy at 298.15 K (kcal/mol): -1851.313447322