Molecule SMILES: O=CC12CCC3OC1C23
Rotational constants A, B, C (GHz): 3.47949, 1.50936, 1.26545
Dipole moment mu (Debye): 2.6995
Isotropic polarizability alpha (Bohr^3): 72.54
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0247
HOMO-LUMO gap (Hartree): 0.2126
Electronic spatial extent r2 (Bohr^2): 996.8363
Zero-point vibrational energy (Hartree): 0.136635
Internal energy at 0 K (Hartree): -421.805398
Internal energy at 298.15 K (Hartree): -421.79824
Enthalpy at 298.15 K (Hartree): -421.797296
Free energy at 298.15 K (Hartree): -421.837022
Heat capacity at 298.15 K (cal/mol K): 27.974
Atomization energy at 0 K (kcal/mol): -1723.5488498681
Atomization energy at 298.15 K (kcal/mol): -1734.1669296571
Atomization enthalpy at 298.15 K (kcal/mol): -1743.649845665
Atomization free energy at 298.15 K (kcal/mol): -1607.253234407