Molecule SMILES: CCC1N=COC1C#C
Rotational constants A, B, C (GHz): 2.15048, 1.54196, 0.98351
Dipole moment mu (Debye): 1.2974
Isotropic polarizability alpha (Bohr^3): 78.17
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.0127
HOMO-LUMO gap (Hartree): 0.2663
Electronic spatial extent r2 (Bohr^2): 1214.8223
Zero-point vibrational energy (Hartree): 0.146891
Internal energy at 0 K (Hartree): -401.928919
Internal energy at 298.15 K (Hartree): -401.919974
Enthalpy at 298.15 K (Hartree): -401.91903
Free energy at 298.15 K (Hartree): -401.963418
Heat capacity at 298.15 K (cal/mol K): 32.675
Atomization energy at 0 K (kcal/mol): -1788.788450562
Atomization energy at 298.15 K (kcal/mol): -1799.1737245121
Atomization enthalpy at 298.15 K (kcal/mol): -1809.249636525
Atomization free energy at 298.15 K (kcal/mol): -1667.559359343