Molecule SMILES: O=C1CC2C3OC3C12
Rotational constants A, B, C (GHz): 4.17331, 2.0755, 1.83886
Dipole moment mu (Debye): 3.7769
Isotropic polarizability alpha (Bohr^3): 60.32
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): -0.0237
HOMO-LUMO gap (Hartree): 0.2138
Electronic spatial extent r2 (Bohr^2): 735.91
Zero-point vibrational energy (Hartree): 0.106791
Internal energy at 0 K (Hartree): -382.48905
Internal energy at 298.15 K (Hartree): -382.482963
Enthalpy at 298.15 K (Hartree): -382.482018
Free energy at 298.15 K (Hartree): -382.519298
Heat capacity at 298.15 K (cal/mol K): 23.891
Atomization energy at 0 K (kcal/mol): -1429.2283035981
Atomization energy at 298.15 K (kcal/mol): -1437.8521597851
Atomization enthalpy at 298.15 K (kcal/mol): -1445.556087778
Atomization free energy at 298.15 K (kcal/mol): -1334.56731593