Molecule SMILES: O=C1CC(CC#C)CN1
Rotational constants A, B, C (GHz): 4.30323, 0.91085, 0.84792
Dipole moment mu (Debye): 3.3075
Isotropic polarizability alpha (Bohr^3): 77.71
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0323
HOMO-LUMO gap (Hartree): 0.2731
Electronic spatial extent r2 (Bohr^2): 1363.2319
Zero-point vibrational energy (Hartree): 0.148106
Internal energy at 0 K (Hartree): -401.966188
Internal energy at 298.15 K (Hartree): -401.957492
Enthalpy at 298.15 K (Hartree): -401.956548
Free energy at 298.15 K (Hartree): -402.000054
Heat capacity at 298.15 K (cal/mol K): 32.523
Atomization energy at 0 K (kcal/mol): -1812.1750834831
Atomization energy at 298.15 K (kcal/mol): -1822.716607174
Atomization enthalpy at 298.15 K (kcal/mol): -1832.792519187
Atomization free energy at 298.15 K (kcal/mol): -1690.5487790671