Molecule SMILES: CCCC1NC1(C)C#C
Rotational constants A, B, C (GHz): 3.88813, 0.73837, 0.69053
Dipole moment mu (Debye): 0.987
Isotropic polarizability alpha (Bohr^3): 91.26
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0395
HOMO-LUMO gap (Hartree): 0.2741
Electronic spatial extent r2 (Bohr^2): 1741.0303
Zero-point vibrational energy (Hartree): 0.191559
Internal energy at 0 K (Hartree): -367.166744
Internal energy at 298.15 K (Hartree): -367.156031
Enthalpy at 298.15 K (Hartree): -367.155087
Free energy at 298.15 K (Hartree): -367.202806
Heat capacity at 298.15 K (cal/mol K): 39.191
Atomization energy at 0 K (kcal/mol): -2074.016391422
Atomization energy at 298.15 K (kcal/mol): -2086.847067945
Atomization enthalpy at 298.15 K (kcal/mol): -2099.294963978
Atomization free energy at 298.15 K (kcal/mol): -1927.2821968981