Molecule SMILES: OC(C#C)C1=CNC=C1
Rotational constants A, B, C (GHz): 3.28902, 1.1942, 0.90727
Dipole moment mu (Debye): 2.8372
Isotropic polarizability alpha (Bohr^3): 76.12
HOMO energy (Hartree): -0.2094
LUMO energy (Hartree): 0.031
HOMO-LUMO gap (Hartree): 0.2404
Electronic spatial extent r2 (Bohr^2): 1229.3142
Zero-point vibrational energy (Hartree): 0.124305
Internal energy at 0 K (Hartree): -400.73812
Internal energy at 298.15 K (Hartree): -400.729613
Enthalpy at 298.15 K (Hartree): -400.728669
Free energy at 298.15 K (Hartree): -400.771726
Heat capacity at 298.15 K (cal/mol K): 32.081
Atomization energy at 0 K (kcal/mol): -1669.402980785
Atomization energy at 298.15 K (kcal/mol): -1678.285998189
Atomization enthalpy at 298.15 K (kcal/mol): -1687.175918192
Atomization free energy at 298.15 K (kcal/mol): -1560.984485801