Molecule SMILES: CC1NC1C#CC1CN1
Rotational constants A, B, C (GHz): 4.34247, 0.6754, 0.64095
Dipole moment mu (Debye): 2.727
Isotropic polarizability alpha (Bohr^3): 89.03
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2567
Electronic spatial extent r2 (Bohr^2): 1797.0137
Zero-point vibrational energy (Hartree): 0.159368
Internal energy at 0 K (Hartree): -381.987449
Internal energy at 298.15 K (Hartree): -381.978037
Enthalpy at 298.15 K (Hartree): -381.977093
Free energy at 298.15 K (Hartree): -382.023861
Heat capacity at 298.15 K (cal/mol K): 33.685
Atomization energy at 0 K (kcal/mol): -1813.2456138371
Atomization energy at 298.15 K (kcal/mol): -1824.226393828
Atomization enthalpy at 298.15 K (kcal/mol): -1834.895301846
Atomization free energy at 298.15 K (kcal/mol): -1686.479383202