Molecule SMILES: OC1(C#C)C2C3NC3C12
Rotational constants A, B, C (GHz): 4.21766, 1.30982, 1.16404
Dipole moment mu (Debye): 4.0261
Isotropic polarizability alpha (Bohr^3): 74.84
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0342
HOMO-LUMO gap (Hartree): 0.2613
Electronic spatial extent r2 (Bohr^2): 1049.0072
Zero-point vibrational energy (Hartree): 0.122987
Internal energy at 0 K (Hartree): -400.611533
Internal energy at 298.15 K (Hartree): -400.60408
Enthalpy at 298.15 K (Hartree): -400.603136
Free energy at 298.15 K (Hartree): -400.643007
Heat capacity at 298.15 K (cal/mol K): 30.535
Atomization energy at 0 K (kcal/mol): -1589.9684990021
Atomization energy at 298.15 K (kcal/mol): -1599.5129108921
Atomization enthalpy at 298.15 K (kcal/mol): -1608.402830895
Atomization free energy at 298.15 K (kcal/mol): -1480.2121548301