Molecule SMILES: O=C(C#C)C1OC2CC12
Rotational constants A, B, C (GHz): 3.54192, 1.18815, 1.09122
Dipole moment mu (Debye): 3.9976
Isotropic polarizability alpha (Bohr^3): 72.29
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): -0.0634
HOMO-LUMO gap (Hartree): 0.1859
Electronic spatial extent r2 (Bohr^2): 1122.4846
Zero-point vibrational energy (Hartree): 0.110344
Internal energy at 0 K (Hartree): -420.546744
Internal energy at 298.15 K (Hartree): -420.53867
Enthalpy at 298.15 K (Hartree): -420.537726
Free energy at 298.15 K (Hartree): -420.580125
Heat capacity at 298.15 K (cal/mol K): 29.717
Atomization energy at 0 K (kcal/mol): -1561.583756896
Atomization energy at 298.15 K (kcal/mol): -1569.849932953
Atomization enthalpy at 298.15 K (kcal/mol): -1578.146856951
Atomization free energy at 298.15 K (kcal/mol): -1459.76163652