Molecule SMILES: O=C1OC2C(CC12)C#C
Rotational constants A, B, C (GHz): 5.48243, 1.0243, 0.94095
Dipole moment mu (Debye): 3.6169
Isotropic polarizability alpha (Bohr^3): 71.38
HOMO energy (Hartree): -0.2739
LUMO energy (Hartree): -0.0003
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 1195.1934
Zero-point vibrational energy (Hartree): 0.112166
Internal energy at 0 K (Hartree): -420.599775
Internal energy at 298.15 K (Hartree): -420.592179
Enthalpy at 298.15 K (Hartree): -420.591235
Free energy at 298.15 K (Hartree): -420.632266
Heat capacity at 298.15 K (cal/mol K): 28.625
Atomization energy at 0 K (kcal/mol): -1594.8611866751
Atomization energy at 298.15 K (kcal/mol): -1603.427312034
Atomization enthalpy at 298.15 K (kcal/mol): -1611.724236032
Atomization free energy at 298.15 K (kcal/mol): -1492.480583289