Molecule SMILES: C#CC1CCN=CO1
Rotational constants A, B, C (GHz): 3.42602, 1.85976, 1.65332
Dipole moment mu (Debye): 2.0788
Isotropic polarizability alpha (Bohr^3): 66.33
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0183
HOMO-LUMO gap (Hartree): 0.2682
Electronic spatial extent r2 (Bohr^2): 833.4104
Zero-point vibrational energy (Hartree): 0.119856
Internal energy at 0 K (Hartree): -362.637088
Internal energy at 298.15 K (Hartree): -362.630024
Enthalpy at 298.15 K (Hartree): -362.62908
Free energy at 298.15 K (Hartree): -362.668423
Heat capacity at 298.15 K (cal/mol K): 26.604
Atomization energy at 0 K (kcal/mol): -1509.8525424451
Atomization energy at 298.15 K (kcal/mol): -1518.751875083
Atomization enthalpy at 298.15 K (kcal/mol): -1527.04942659
Atomization free energy at 298.15 K (kcal/mol): -1409.1360929271