Molecule SMILES: O=C1C=CCNC1C#C
Rotational constants A, B, C (GHz): 2.84787, 1.47558, 1.00295
Dipole moment mu (Debye): 3.9829
Isotropic polarizability alpha (Bohr^3): 78.38
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): -0.0542
HOMO-LUMO gap (Hartree): 0.1765
Electronic spatial extent r2 (Bohr^2): 1134.2889
Zero-point vibrational energy (Hartree): 0.124178
Internal energy at 0 K (Hartree): -400.725491
Internal energy at 298.15 K (Hartree): -400.71741
Enthalpy at 298.15 K (Hartree): -400.716466
Free energy at 298.15 K (Hartree): -400.758238
Heat capacity at 298.15 K (cal/mol K): 30.65
Atomization energy at 0 K (kcal/mol): -1661.478169624
Atomization energy at 298.15 K (kcal/mol): -1670.628505862
Atomization enthalpy at 298.15 K (kcal/mol): -1679.518425865
Atomization free energy at 298.15 K (kcal/mol): -1552.5206444091