Molecule SMILES: CC12COC3C1C2C3=O
Rotational constants A, B, C (GHz): 2.9614, 1.65328, 1.32584
Dipole moment mu (Debye): 4.1816
Isotropic polarizability alpha (Bohr^3): 72.05
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): -0.0071
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 987.3028
Zero-point vibrational energy (Hartree): 0.13637
Internal energy at 0 K (Hartree): -421.817947
Internal energy at 298.15 K (Hartree): -421.810568
Enthalpy at 298.15 K (Hartree): -421.809624
Free energy at 298.15 K (Hartree): -421.849577
Heat capacity at 298.15 K (cal/mol K): 28.936
Atomization energy at 0 K (kcal/mol): -1731.4234603091
Atomization energy at 298.15 K (kcal/mol): -1741.902860609
Atomization enthalpy at 298.15 K (kcal/mol): -1751.385776617
Atomization free energy at 298.15 K (kcal/mol): -1615.131609902