Molecule SMILES: O=C(C#C)C12CC1OC2
Rotational constants A, B, C (GHz): 3.00067, 1.36837, 1.02531
Dipole moment mu (Debye): 2.0261
Isotropic polarizability alpha (Bohr^3): 74.5
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): -0.0643
HOMO-LUMO gap (Hartree): 0.1895
Electronic spatial extent r2 (Bohr^2): 1116.4628
Zero-point vibrational energy (Hartree): 0.110597
Internal energy at 0 K (Hartree): -420.555572
Internal energy at 298.15 K (Hartree): -420.547476
Enthalpy at 298.15 K (Hartree): -420.546532
Free energy at 298.15 K (Hartree): -420.588695
Heat capacity at 298.15 K (cal/mol K): 29.96
Atomization energy at 0 K (kcal/mol): -1567.1234063481
Atomization energy at 298.15 K (kcal/mol): -1575.3757772071
Atomization enthalpy at 298.15 K (kcal/mol): -1583.672701205
Atomization free energy at 298.15 K (kcal/mol): -1465.13938865