Molecule SMILES: CC(C#C)C1CN=CO1
Rotational constants A, B, C (GHz): 2.52269, 1.41734, 1.17991
Dipole moment mu (Debye): 1.9086
Isotropic polarizability alpha (Bohr^3): 76.44
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 1120.893
Zero-point vibrational energy (Hartree): 0.147173
Internal energy at 0 K (Hartree): -401.931628
Internal energy at 298.15 K (Hartree): -401.922803
Enthalpy at 298.15 K (Hartree): -401.921859
Free energy at 298.15 K (Hartree): -401.965555
Heat capacity at 298.15 K (cal/mol K): 32.435
Atomization energy at 0 K (kcal/mol): -1790.4883724431
Atomization energy at 298.15 K (kcal/mol): -1800.9489474731
Atomization enthalpy at 298.15 K (kcal/mol): -1811.024859486
Atomization free energy at 298.15 K (kcal/mol): -1668.9003460761