Molecule SMILES: OC(C#C)C1=NCCO1
Rotational constants A, B, C (GHz): 3.01453, 1.21126, 0.98049
Dipole moment mu (Debye): 3.2822
Isotropic polarizability alpha (Bohr^3): 71.3
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): 0.0073
HOMO-LUMO gap (Hartree): 0.2665
Electronic spatial extent r2 (Bohr^2): 1209.6918
Zero-point vibrational energy (Hartree): 0.123539
Internal energy at 0 K (Hartree): -437.856113
Internal energy at 298.15 K (Hartree): -437.847313
Enthalpy at 298.15 K (Hartree): -437.846369
Free energy at 298.15 K (Hartree): -437.890493
Heat capacity at 298.15 K (cal/mol K): 31.344
Atomization energy at 0 K (kcal/mol): -1606.768797459
Atomization energy at 298.15 K (kcal/mol): -1615.467327217
Atomization enthalpy at 298.15 K (kcal/mol): -1624.35724722
Atomization free energy at 298.15 K (kcal/mol): -1498.5799707691