Molecule SMILES: CC#CC1C2NC2C1=O
Rotational constants A, B, C (GHz): 3.04827, 1.02737, 0.86277
Dipole moment mu (Debye): 3.4897
Isotropic polarizability alpha (Bohr^3): 79.75
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.2037
Electronic spatial extent r2 (Bohr^2): 1367.7537
Zero-point vibrational energy (Hartree): 0.122599
Internal energy at 0 K (Hartree): -400.687445
Internal energy at 298.15 K (Hartree): -400.678547
Enthalpy at 298.15 K (Hartree): -400.677603
Free energy at 298.15 K (Hartree): -400.725146
Heat capacity at 298.15 K (cal/mol K): 31.141
Atomization energy at 0 K (kcal/mol): -1637.6039622101
Atomization energy at 298.15 K (kcal/mol): -1646.241623595
Atomization enthalpy at 298.15 K (kcal/mol): -1655.131543598
Atomization free energy at 298.15 K (kcal/mol): -1531.7551165811