Molecule SMILES: CC12CC3OC1C23O
Rotational constants A, B, C (GHz): 2.82101, 2.42826, 1.85064
Dipole moment mu (Debye): 0.979
Isotropic polarizability alpha (Bohr^3): 64.11
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.0667
HOMO-LUMO gap (Hartree): 0.29
Electronic spatial extent r2 (Bohr^2): 787.9022
Zero-point vibrational energy (Hartree): 0.129828
Internal energy at 0 K (Hartree): -383.666396
Internal energy at 298.15 K (Hartree): -383.659343
Enthalpy at 298.15 K (Hartree): -383.658399
Free energy at 298.15 K (Hartree): -383.697179
Heat capacity at 298.15 K (cal/mol K): 27.66
Atomization energy at 0 K (kcal/mol): -1540.1718947981
Atomization energy at 298.15 K (kcal/mol): -1549.966682779
Atomization enthalpy at 298.15 K (kcal/mol): -1558.857230291
Atomization free energy at 298.15 K (kcal/mol): -1432.475662673