Molecule SMILES: CC12OC3CC1C23O
Rotational constants A, B, C (GHz): 2.77782, 2.521, 1.86318
Dipole moment mu (Debye): 2.4083
Isotropic polarizability alpha (Bohr^3): 64.46
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): 0.0667
HOMO-LUMO gap (Hartree): 0.2949
Electronic spatial extent r2 (Bohr^2): 784.802
Zero-point vibrational energy (Hartree): 0.129727
Internal energy at 0 K (Hartree): -383.67019
Internal energy at 298.15 K (Hartree): -383.663111
Enthalpy at 298.15 K (Hartree): -383.662167
Free energy at 298.15 K (Hartree): -383.700991
Heat capacity at 298.15 K (cal/mol K): 27.751
Atomization energy at 0 K (kcal/mol): -1542.552663944
Atomization energy at 298.15 K (kcal/mol): -1552.331136691
Atomization enthalpy at 298.15 K (kcal/mol): -1561.221684203
Atomization free energy at 298.15 K (kcal/mol): -1434.867726981