Molecule SMILES: COCCC#CC1CN1
Rotational constants A, B, C (GHz): 6.22139, 0.46984, 0.45228
Dipole moment mu (Debye): 2.2541
Isotropic polarizability alpha (Bohr^3): 87.85
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0365
HOMO-LUMO gap (Hartree): 0.2685
Electronic spatial extent r2 (Bohr^2): 2412.8758
Zero-point vibrational energy (Hartree): 0.169637
Internal energy at 0 K (Hartree): -403.079923
Internal energy at 298.15 K (Hartree): -403.069528
Enthalpy at 298.15 K (Hartree): -403.068584
Free energy at 298.15 K (Hartree): -403.118053
Heat capacity at 298.15 K (cal/mol K): 35.39
Atomization energy at 0 K (kcal/mol): -1883.2021996841
Atomization energy at 298.15 K (kcal/mol): -1894.4546910721
Atomization enthalpy at 298.15 K (kcal/mol): -1905.716595095
Atomization free energy at 298.15 K (kcal/mol): -1750.880631872