Molecule SMILES: O=C1CC2(COC12)C#C
Rotational constants A, B, C (GHz): 2.93268, 1.39436, 1.11678
Dipole moment mu (Debye): 3.1924
Isotropic polarizability alpha (Bohr^3): 72.46
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0433
HOMO-LUMO gap (Hartree): 0.199
Electronic spatial extent r2 (Bohr^2): 1074.2384
Zero-point vibrational energy (Hartree): 0.110557
Internal energy at 0 K (Hartree): -420.564503
Internal energy at 298.15 K (Hartree): -420.556588
Enthalpy at 298.15 K (Hartree): -420.555644
Free energy at 298.15 K (Hartree): -420.597197
Heat capacity at 298.15 K (cal/mol K): 29.801
Atomization energy at 0 K (kcal/mol): -1572.7276892271
Atomization energy at 298.15 K (kcal/mol): -1581.0936392151
Atomization enthalpy at 298.15 K (kcal/mol): -1589.390563213
Atomization free energy at 298.15 K (kcal/mol): -1470.474470168