Molecule SMILES: CC(O)C12COC1C2C
Rotational constants A, B, C (GHz): 2.5704, 1.28169, 1.06189
Dipole moment mu (Debye): 2.0952
Isotropic polarizability alpha (Bohr^3): 78.17
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0602
HOMO-LUMO gap (Hartree): 0.292
Electronic spatial extent r2 (Bohr^2): 1236.9595
Zero-point vibrational energy (Hartree): 0.180567
Internal energy at 0 K (Hartree): -424.181487
Internal energy at 298.15 K (Hartree): -424.171766
Enthalpy at 298.15 K (Hartree): -424.170822
Free energy at 298.15 K (Hartree): -424.216083
Heat capacity at 298.15 K (cal/mol K): 36.169
Atomization energy at 0 K (kcal/mol): -1958.8628423411
Atomization energy at 298.15 K (kcal/mol): -1971.4268275391
Atomization enthalpy at 298.15 K (kcal/mol): -1983.281727567
Atomization free energy at 298.15 K (kcal/mol): -1817.6902600841