Molecule SMILES: CC12NC1C(O)C2C#C
Rotational constants A, B, C (GHz): 2.14161, 1.71579, 1.16539
Dipole moment mu (Debye): 3.1029
Isotropic polarizability alpha (Bohr^3): 78.01
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0469
HOMO-LUMO gap (Hartree): 0.282
Electronic spatial extent r2 (Bohr^2): 1101.9739
Zero-point vibrational energy (Hartree): 0.14615
Internal energy at 0 K (Hartree): -401.872136
Internal energy at 298.15 K (Hartree): -401.863304
Enthalpy at 298.15 K (Hartree): -401.86236
Free energy at 298.15 K (Hartree): -401.905309
Heat capacity at 298.15 K (cal/mol K): 33.998
Atomization energy at 0 K (kcal/mol): -1753.156607015
Atomization energy at 298.15 K (kcal/mol): -1763.6127894821
Atomization enthalpy at 298.15 K (kcal/mol): -1773.688701495
Atomization free energy at 298.15 K (kcal/mol): -1631.095438862