Molecule SMILES: CC(C#C)C1=NOC=C1
Rotational constants A, B, C (GHz): 3.30015, 1.13016, 0.98684
Dipole moment mu (Debye): 2.5705
Isotropic polarizability alpha (Bohr^3): 75.65
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): -0.0133
HOMO-LUMO gap (Hartree): 0.252
Electronic spatial extent r2 (Bohr^2): 1215.1355
Zero-point vibrational energy (Hartree): 0.123278
Internal energy at 0 K (Hartree): -400.711564
Internal energy at 298.15 K (Hartree): -400.703121
Enthalpy at 298.15 K (Hartree): -400.702177
Free energy at 298.15 K (Hartree): -400.745441
Heat capacity at 298.15 K (cal/mol K): 30.953
Atomization energy at 0 K (kcal/mol): -1652.738851781
Atomization energy at 298.15 K (kcal/mol): -1661.6620297611
Atomization enthalpy at 298.15 K (kcal/mol): -1670.551949764
Atomization free energy at 298.15 K (kcal/mol): -1544.4904117361