Molecule SMILES: C1NC1C#CC1CCC1
Rotational constants A, B, C (GHz): 6.15354, 0.59572, 0.57325
Dipole moment mu (Debye): 1.4726
Isotropic polarizability alpha (Bohr^3): 92.42
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0417
HOMO-LUMO gap (Hartree): 0.2725
Electronic spatial extent r2 (Bohr^2): 1977.899
Zero-point vibrational energy (Hartree): 0.171815
Internal energy at 0 K (Hartree): -365.943731
Internal energy at 298.15 K (Hartree): -365.934674
Enthalpy at 298.15 K (Hartree): -365.933729
Free energy at 298.15 K (Hartree): -365.979607
Heat capacity at 298.15 K (cal/mol K): 32.944
Atomization energy at 0 K (kcal/mol): -1934.416346719
Atomization energy at 298.15 K (kcal/mol): -1946.509072658
Atomization enthalpy at 298.15 K (kcal/mol): -1957.770349172
Atomization free energy at 298.15 K (kcal/mol): -1800.936397293