Molecule SMILES: O=CC1(CC2OC12)C#C
Rotational constants A, B, C (GHz): 2.28935, 1.68584, 1.2106
Dipole moment mu (Debye): 3.397
Isotropic polarizability alpha (Bohr^3): 71.68
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.0331
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 1029.2449
Zero-point vibrational energy (Hartree): 0.109394
Internal energy at 0 K (Hartree): -420.550903
Internal energy at 298.15 K (Hartree): -420.542608
Enthalpy at 298.15 K (Hartree): -420.541664
Free energy at 298.15 K (Hartree): -420.584113
Heat capacity at 298.15 K (cal/mol K): 30.571
Atomization energy at 0 K (kcal/mol): -1564.1935668271
Atomization energy at 298.15 K (kcal/mol): -1572.321063395
Atomization enthalpy at 298.15 K (kcal/mol): -1580.6179873931
Atomization free energy at 298.15 K (kcal/mol): -1462.2641424121