Molecule SMILES: OC(C#C)C1CN=CO1
Rotational constants A, B, C (GHz): 3.21565, 1.21804, 0.93888
Dipole moment mu (Debye): 2.4012
Isotropic polarizability alpha (Bohr^3): 70.59
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2648
Electronic spatial extent r2 (Bohr^2): 1198.4891
Zero-point vibrational energy (Hartree): 0.123431
Internal energy at 0 K (Hartree): -437.852491
Internal energy at 298.15 K (Hartree): -437.843814
Enthalpy at 298.15 K (Hartree): -437.84287
Free energy at 298.15 K (Hartree): -437.886517
Heat capacity at 298.15 K (cal/mol K): 31.344
Atomization energy at 0 K (kcal/mol): -1604.4959598611
Atomization energy at 298.15 K (kcal/mol): -1613.2716732261
Atomization enthalpy at 298.15 K (kcal/mol): -1622.161593229
Atomization free energy at 298.15 K (kcal/mol): -1496.0849949851