Molecule SMILES: CC12CCC3OC1C23O
Rotational constants A, B, C (GHz): 2.27122, 1.8771, 1.54053
Dipole moment mu (Debye): 0.9135
Isotropic polarizability alpha (Bohr^3): 74.09
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): 0.0675
HOMO-LUMO gap (Hartree): 0.2852
Electronic spatial extent r2 (Bohr^2): 975.9271
Zero-point vibrational energy (Hartree): 0.159496
Internal energy at 0 K (Hartree): -422.992957
Internal energy at 298.15 K (Hartree): -422.985027
Enthalpy at 298.15 K (Hartree): -422.984083
Free energy at 298.15 K (Hartree): -423.024766
Heat capacity at 298.15 K (cal/mol K): 31.76
Atomization energy at 0 K (kcal/mol): -1840.9011904851
Atomization energy at 298.15 K (kcal/mol): -1852.8119388141
Atomization enthalpy at 298.15 K (kcal/mol): -1863.480846832
Atomization free energy at 298.15 K (kcal/mol): -1711.3507024171