Molecule SMILES: CC(O)C1=CCOC1
Rotational constants A, B, C (GHz): 4.16218, 1.38993, 1.11893
Dipole moment mu (Debye): 2.2786
Isotropic polarizability alpha (Bohr^3): 70.08
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0102
HOMO-LUMO gap (Hartree): 0.2407
Electronic spatial extent r2 (Bohr^2): 1074.185
Zero-point vibrational energy (Hartree): 0.153159
Internal energy at 0 K (Hartree): -384.939961
Internal energy at 298.15 K (Hartree): -384.931561
Enthalpy at 298.15 K (Hartree): -384.930617
Free energy at 298.15 K (Hartree): -384.973259
Heat capacity at 298.15 K (cal/mol K): 30.41
Atomization energy at 0 K (kcal/mol): -1711.493774469
Atomization energy at 298.15 K (kcal/mol): -1722.220413315
Atomization enthalpy at 298.15 K (kcal/mol): -1732.296952837
Atomization free energy at 298.15 K (kcal/mol): -1592.004765707