Molecule SMILES: CC1=C(C#C)C2OC2C1
Rotational constants A, B, C (GHz): 2.51903, 1.55035, 1.03489
Dipole moment mu (Debye): 2.1107
Isotropic polarizability alpha (Bohr^3): 84.25
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): -0.0265
HOMO-LUMO gap (Hartree): 0.1972
Electronic spatial extent r2 (Bohr^2): 1146.8307
Zero-point vibrational energy (Hartree): 0.134468
Internal energy at 0 K (Hartree): -384.658964
Internal energy at 298.15 K (Hartree): -384.650637
Enthalpy at 298.15 K (Hartree): -384.649693
Free energy at 298.15 K (Hartree): -384.691671
Heat capacity at 298.15 K (cal/mol K): 31.854
Atomization energy at 0 K (kcal/mol): -1768.3360497251
Atomization energy at 298.15 K (kcal/mol): -1778.2211990021
Atomization enthalpy at 298.15 K (kcal/mol): -1787.70411501
Atomization free energy at 298.15 K (kcal/mol): -1652.9760501831