Molecule SMILES: CCC#CC1CNC1=O
Rotational constants A, B, C (GHz): 3.93615, 0.7, 0.63545
Dipole moment mu (Debye): 3.4915
Isotropic polarizability alpha (Bohr^3): 83.91
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2635
Electronic spatial extent r2 (Bohr^2): 1791.4985
Zero-point vibrational energy (Hartree): 0.146816
Internal energy at 0 K (Hartree): -401.947705
Internal energy at 298.15 K (Hartree): -401.938022
Enthalpy at 298.15 K (Hartree): -401.937078
Free energy at 298.15 K (Hartree): -401.984228
Heat capacity at 298.15 K (cal/mol K): 33.623
Atomization energy at 0 K (kcal/mol): -1800.5768346361
Atomization energy at 298.15 K (kcal/mol): -1810.4990069441
Atomization enthalpy at 298.15 K (kcal/mol): -1820.574918957
Atomization free energy at 298.15 K (kcal/mol): -1680.6178216331