Molecule SMILES: CC#CC1(O)CNC1=N
Rotational constants A, B, C (GHz): 2.68047, 1.00072, 0.96388
Dipole moment mu (Debye): 2.0806
Isotropic polarizability alpha (Bohr^3): 80
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2548
Electronic spatial extent r2 (Bohr^2): 1356.2828
Zero-point vibrational energy (Hartree): 0.133975
Internal energy at 0 K (Hartree): -417.967215
Internal energy at 298.15 K (Hartree): -417.957283
Enthalpy at 298.15 K (Hartree): -417.956339
Free energy at 298.15 K (Hartree): -418.003647
Heat capacity at 298.15 K (cal/mol K): 34.714
Atomization energy at 0 K (kcal/mol): -1664.2153638821
Atomization energy at 298.15 K (kcal/mol): -1673.092106196
Atomization enthalpy at 298.15 K (kcal/mol): -1682.5750222041
Atomization free energy at 298.15 K (kcal/mol): -1550.576621527