Molecule SMILES: O=CC12COC3CC1C23
Rotational constants A, B, C (GHz): 3.47529, 1.51069, 1.24999
Dipole moment mu (Debye): 1.4706
Isotropic polarizability alpha (Bohr^3): 72.17
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): -0.0311
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 998.5607
Zero-point vibrational energy (Hartree): 0.13701
Internal energy at 0 K (Hartree): -421.805678
Internal energy at 298.15 K (Hartree): -421.798586
Enthalpy at 298.15 K (Hartree): -421.797642
Free energy at 298.15 K (Hartree): -421.83728
Heat capacity at 298.15 K (cal/mol K): 27.712
Atomization energy at 0 K (kcal/mol): -1723.7245523881
Atomization energy at 298.15 K (kcal/mol): -1734.384047771
Atomization enthalpy at 298.15 K (kcal/mol): -1743.866963779
Atomization free energy at 298.15 K (kcal/mol): -1607.415131729