Molecule SMILES: C#CC(=O)C1=CNCC1
Rotational constants A, B, C (GHz): 3.35187, 1.15629, 0.8714
Dipole moment mu (Debye): 4.9218
Isotropic polarizability alpha (Bohr^3): 85.18
HOMO energy (Hartree): -0.2054
LUMO energy (Hartree): -0.0507
HOMO-LUMO gap (Hartree): 0.1546
Electronic spatial extent r2 (Bohr^2): 1267.1125
Zero-point vibrational energy (Hartree): 0.124423
Internal energy at 0 K (Hartree): -400.740258
Internal energy at 298.15 K (Hartree): -400.731762
Enthalpy at 298.15 K (Hartree): -400.730818
Free energy at 298.15 K (Hartree): -400.773823
Heat capacity at 298.15 K (cal/mol K): 31.072
Atomization energy at 0 K (kcal/mol): -1670.744595027
Atomization energy at 298.15 K (kcal/mol): -1679.63451503
Atomization enthalpy at 298.15 K (kcal/mol): -1688.524435033
Atomization free energy at 298.15 K (kcal/mol): -1562.3003721741