Molecule SMILES: O=C1OC23CC2(CC3)O1
Rotational constants A, B, C (GHz): 3.65337, 1.53177, 1.46928
Dipole moment mu (Debye): 4.6464
Isotropic polarizability alpha (Bohr^3): 63.75
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0294
HOMO-LUMO gap (Hartree): 0.2843
Electronic spatial extent r2 (Bohr^2): 918.3081
Zero-point vibrational energy (Hartree): 0.113404
Internal energy at 0 K (Hartree): -457.754929
Internal energy at 298.15 K (Hartree): -457.74837
Enthalpy at 298.15 K (Hartree): -457.747426
Free energy at 298.15 K (Hartree): -457.785782
Heat capacity at 298.15 K (cal/mol K): 26.314
Atomization energy at 0 K (kcal/mol): -1555.5458652981
Atomization energy at 298.15 K (kcal/mol): -1564.7620899811
Atomization enthalpy at 298.15 K (kcal/mol): -1573.059013979
Atomization free energy at 298.15 K (kcal/mol): -1451.881378498