Molecule SMILES: O=CCC1NC1C#C
Rotational constants A, B, C (GHz): 4.52813, 1.08866, 0.94765
Dipole moment mu (Debye): 3.0324
Isotropic polarizability alpha (Bohr^3): 69.29
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 1177.1811
Zero-point vibrational energy (Hartree): 0.116623
Internal energy at 0 K (Hartree): -362.605057
Internal energy at 298.15 K (Hartree): -362.59678
Enthalpy at 298.15 K (Hartree): -362.595835
Free energy at 298.15 K (Hartree): -362.638743
Heat capacity at 298.15 K (cal/mol K): 29.23
Atomization energy at 0 K (kcal/mol): -1489.752801666
Atomization energy at 298.15 K (kcal/mol): -1497.8909658871
Atomization enthalpy at 298.15 K (kcal/mol): -1506.187889885
Atomization free energy at 298.15 K (kcal/mol): -1390.511625807