Molecule SMILES: CC1=CC(CO)COC1
Rotational constants A, B, C (GHz): 2.48128, 1.17429, 0.84156
Dipole moment mu (Debye): 2.0463
Isotropic polarizability alpha (Bohr^3): 82.27
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0269
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 1399.8595
Zero-point vibrational energy (Hartree): 0.182404
Internal energy at 0 K (Hartree): -424.230101
Internal energy at 298.15 K (Hartree): -424.220684
Enthalpy at 298.15 K (Hartree): -424.21974
Free energy at 298.15 K (Hartree): -424.264303
Heat capacity at 298.15 K (cal/mol K): 35.052
Atomization energy at 0 K (kcal/mol): -1989.3685648671
Atomization energy at 298.15 K (kcal/mol): -2002.1233128011
Atomization enthalpy at 298.15 K (kcal/mol): -2013.9782128291
Atomization free energy at 298.15 K (kcal/mol): -1847.948744064