Molecule SMILES: O=CCCN1CC1C#C
Rotational constants A, B, C (GHz): 3.27488, 0.76388, 0.66681
Dipole moment mu (Debye): 2.304
Isotropic polarizability alpha (Bohr^3): 80.57
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 1645.8901
Zero-point vibrational energy (Hartree): 0.144433
Internal energy at 0 K (Hartree): -401.886484
Internal energy at 298.15 K (Hartree): -401.876848
Enthalpy at 298.15 K (Hartree): -401.875904
Free energy at 298.15 K (Hartree): -401.922358
Heat capacity at 298.15 K (cal/mol K): 34.081
Atomization energy at 0 K (kcal/mol): -1762.160106147
Atomization energy at 298.15 K (kcal/mol): -1772.111771378
Atomization enthalpy at 298.15 K (kcal/mol): -1782.187683391
Atomization free energy at 298.15 K (kcal/mol): -1641.793839803