Molecule SMILES: CC12COC(CC1O)C2
Rotational constants A, B, C (GHz): 2.16926, 1.86415, 1.48104
Dipole moment mu (Debye): 1.0323
Isotropic polarizability alpha (Bohr^3): 76.48
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.068
HOMO-LUMO gap (Hartree): 0.3106
Electronic spatial extent r2 (Bohr^2): 1013.5923
Zero-point vibrational energy (Hartree): 0.184217
Internal energy at 0 K (Hartree): -424.241181
Internal energy at 298.15 K (Hartree): -424.233046
Enthalpy at 298.15 K (Hartree): -424.232102
Free energy at 298.15 K (Hartree): -424.27329
Heat capacity at 298.15 K (cal/mol K): 32.972
Atomization energy at 0 K (kcal/mol): -1996.3213645871
Atomization energy at 298.15 K (kcal/mol): -2009.880579059
Atomization enthalpy at 298.15 K (kcal/mol): -2021.735479087
Atomization free energy at 298.15 K (kcal/mol): -1853.588167447