Molecule SMILES: O=CCC(C#C)C1CN1
Rotational constants A, B, C (GHz): 2.3863, 1.10513, 0.83497
Dipole moment mu (Debye): 3.6413
Isotropic polarizability alpha (Bohr^3): 78.46
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): -0.0323
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 1372.5322
Zero-point vibrational energy (Hartree): 0.145012
Internal energy at 0 K (Hartree): -401.88874
Internal energy at 298.15 K (Hartree): -401.879153
Enthalpy at 298.15 K (Hartree): -401.878208
Free energy at 298.15 K (Hartree): -401.924259
Heat capacity at 298.15 K (cal/mol K): 34.07
Atomization energy at 0 K (kcal/mol): -1763.5757664511
Atomization energy at 298.15 K (kcal/mol): -1773.558179623
Atomization enthalpy at 298.15 K (kcal/mol): -1783.633464127
Atomization free energy at 298.15 K (kcal/mol): -1642.9867344121