Molecule SMILES: O=C1COC11CC2CC12
Rotational constants A, B, C (GHz): 3.01462, 1.52411, 1.24638
Dipole moment mu (Debye): 1.2878
Isotropic polarizability alpha (Bohr^3): 72.72
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 1030.3645
Zero-point vibrational energy (Hartree): 0.135373
Internal energy at 0 K (Hartree): -421.789733
Internal energy at 298.15 K (Hartree): -421.782168
Enthalpy at 298.15 K (Hartree): -421.781223
Free energy at 298.15 K (Hartree): -421.822011
Heat capacity at 298.15 K (cal/mol K): 29.112
Atomization energy at 0 K (kcal/mol): -1713.7189213831
Atomization energy at 298.15 K (kcal/mol): -1724.081605009
Atomization enthalpy at 298.15 K (kcal/mol): -1733.563893508
Atomization free energy at 298.15 K (kcal/mol): -1597.833696808