Molecule SMILES: O=C1OC2CC2C11CO1
Rotational constants A, B, C (GHz): 2.61223, 1.89912, 1.29421
Dipole moment mu (Debye): 4.4767
Isotropic polarizability alpha (Bohr^3): 65.0
HOMO energy (Hartree): -0.2679
LUMO energy (Hartree): -0.0159
HOMO-LUMO gap (Hartree): 0.252
Electronic spatial extent r2 (Bohr^2): 951.3213
Zero-point vibrational energy (Hartree): 0.112831
Internal energy at 0 K (Hartree): -457.76059
Internal energy at 298.15 K (Hartree): -457.753615
Enthalpy at 298.15 K (Hartree): -457.752671
Free energy at 298.15 K (Hartree): -457.792089
Heat capacity at 298.15 K (cal/mol K): 27.08
Atomization energy at 0 K (kcal/mol): -1559.0981937471
Atomization energy at 298.15 K (kcal/mol): -1568.0533746861
Atomization enthalpy at 298.15 K (kcal/mol): -1576.350298684
Atomization free energy at 298.15 K (kcal/mol): -1455.839077761