Molecule SMILES: CC1=CCC(O)COC1
Rotational constants A, B, C (GHz): 2.56163, 1.34707, 1.07425
Dipole moment mu (Debye): 2.283
Isotropic polarizability alpha (Bohr^3): 80.91
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 1218.5312
Zero-point vibrational energy (Hartree): 0.183142
Internal energy at 0 K (Hartree): -424.229318
Internal energy at 298.15 K (Hartree): -424.220305
Enthalpy at 298.15 K (Hartree): -424.21936
Free energy at 298.15 K (Hartree): -424.263408
Heat capacity at 298.15 K (cal/mol K): 34.501
Atomization energy at 0 K (kcal/mol): -1988.87722532
Atomization energy at 298.15 K (kcal/mol): -2001.8854868901
Atomization enthalpy at 298.15 K (kcal/mol): -2013.739759409
Atomization free energy at 298.15 K (kcal/mol): -1847.3871235091