Molecule SMILES: O=C1OC2(CC2)C11CO1
Rotational constants A, B, C (GHz): 2.44526, 1.72556, 1.19044
Dipole moment mu (Debye): 4.0802
Isotropic polarizability alpha (Bohr^3): 66.3
HOMO energy (Hartree): -0.2737
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.2564
Electronic spatial extent r2 (Bohr^2): 1025.4933
Zero-point vibrational energy (Hartree): 0.111228
Internal energy at 0 K (Hartree): -457.737694
Internal energy at 298.15 K (Hartree): -457.730095
Enthalpy at 298.15 K (Hartree): -457.729151
Free energy at 298.15 K (Hartree): -457.769908
Heat capacity at 298.15 K (cal/mol K): 28.578
Atomization energy at 0 K (kcal/mol): -1544.7307476831
Atomization energy at 298.15 K (kcal/mol): -1553.2943630061
Atomization enthalpy at 298.15 K (kcal/mol): -1561.591287004
Atomization free energy at 298.15 K (kcal/mol): -1441.9203006321