Molecule SMILES: OCC1N=CNC1C#C
Rotational constants A, B, C (GHz): 2.23749, 1.50758, 1.00948
Dipole moment mu (Debye): 3.7706
Isotropic polarizability alpha (Bohr^3): 74.64
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0065
HOMO-LUMO gap (Hartree): 0.2413
Electronic spatial extent r2 (Bohr^2): 1164.8482
Zero-point vibrational energy (Hartree): 0.136651
Internal energy at 0 K (Hartree): -417.973519
Internal energy at 298.15 K (Hartree): -417.964938
Enthalpy at 298.15 K (Hartree): -417.963994
Free energy at 298.15 K (Hartree): -418.007077
Heat capacity at 298.15 K (cal/mol K): 32.017
Atomization energy at 0 K (kcal/mol): -1668.171180618
Atomization energy at 298.15 K (kcal/mol): -1677.8956875911
Atomization enthalpy at 298.15 K (kcal/mol): -1687.378603599
Atomization free energy at 298.15 K (kcal/mol): -1552.728977397