Molecule SMILES: C#CC1=NCCO1
Rotational constants A, B, C (GHz): 8.10389, 1.95706, 1.60811
Dipole moment mu (Debye): 1.3752
Isotropic polarizability alpha (Bohr^3): 59.6
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 728.8947
Zero-point vibrational energy (Hartree): 0.090511
Internal energy at 0 K (Hartree): -323.352987
Internal energy at 298.15 K (Hartree): -323.346654
Enthalpy at 298.15 K (Hartree): -323.34571
Free energy at 298.15 K (Hartree): -323.383523
Heat capacity at 298.15 K (cal/mol K): 22.256
Atomization energy at 0 K (kcal/mol): -1235.767278898
Atomization energy at 298.15 K (kcal/mol): -1242.459034874
Atomization enthalpy at 298.15 K (kcal/mol): -1248.978225875
Atomization free energy at 298.15 K (kcal/mol): -1157.0475298661