Molecule SMILES: O=C1CC(CN1)C#C
Rotational constants A, B, C (GHz): 5.63969, 1.28632, 1.09494
Dipole moment mu (Debye): 3.3382
Isotropic polarizability alpha (Bohr^3): 67.51
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0276
HOMO-LUMO gap (Hartree): 0.271
Electronic spatial extent r2 (Bohr^2): 1028.5656
Zero-point vibrational energy (Hartree): 0.119703
Internal energy at 0 K (Hartree): -362.676625
Internal energy at 298.15 K (Hartree): -362.669203
Enthalpy at 298.15 K (Hartree): -362.668259
Free energy at 298.15 K (Hartree): -362.708422
Heat capacity at 298.15 K (cal/mol K): 27.758
Atomization energy at 0 K (kcal/mol): -1534.6623657781
Atomization energy at 298.15 K (kcal/mol): -1543.3370501941
Atomization enthalpy at 298.15 K (kcal/mol): -1551.634601701
Atomization free energy at 298.15 K (kcal/mol): -1434.235825418