Molecule SMILES: CCC1CN=C(O1)C#C
Rotational constants A, B, C (GHz): 3.13945, 1.08004, 0.8515
Dipole moment mu (Debye): 1.6422
Isotropic polarizability alpha (Bohr^3): 81.79
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 1367.5346
Zero-point vibrational energy (Hartree): 0.146688
Internal energy at 0 K (Hartree): -401.937499
Internal energy at 298.15 K (Hartree): -401.928494
Enthalpy at 298.15 K (Hartree): -401.92755
Free energy at 298.15 K (Hartree): -401.971966
Heat capacity at 298.15 K (cal/mol K): 32.811
Atomization energy at 0 K (kcal/mol): -1794.172477782
Atomization energy at 298.15 K (kcal/mol): -1804.5201011921
Atomization enthalpy at 298.15 K (kcal/mol): -1814.596013205
Atomization free energy at 298.15 K (kcal/mol): -1672.923306275