Molecule SMILES: C#CC12NC1C1CC2O1
Rotational constants A, B, C (GHz): 3.54594, 1.51276, 1.32008
Dipole moment mu (Debye): 1.2321
Isotropic polarizability alpha (Bohr^3): 75.16
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0264
HOMO-LUMO gap (Hartree): 0.2584
Electronic spatial extent r2 (Bohr^2): 974.8807
Zero-point vibrational energy (Hartree): 0.125116
Internal energy at 0 K (Hartree): -400.641857
Internal energy at 298.15 K (Hartree): -400.634957
Enthalpy at 298.15 K (Hartree): -400.634013
Free energy at 298.15 K (Hartree): -400.672942
Heat capacity at 298.15 K (cal/mol K): 28.378
Atomization energy at 0 K (kcal/mol): -1608.9970819181
Atomization energy at 298.15 K (kcal/mol): -1618.888506285
Atomization enthalpy at 298.15 K (kcal/mol): -1627.778426288
Atomization free energy at 298.15 K (kcal/mol): -1498.996636745