Molecule SMILES: OC1CC2CN2C1C#C
Rotational constants A, B, C (GHz): 2.70205, 1.57703, 1.25526
Dipole moment mu (Debye): 2.8881
Isotropic polarizability alpha (Bohr^3): 76.99
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0494
HOMO-LUMO gap (Hartree): 0.2803
Electronic spatial extent r2 (Bohr^2): 1042.9343
Zero-point vibrational energy (Hartree): 0.147604
Internal energy at 0 K (Hartree): -401.885391
Internal energy at 298.15 K (Hartree): -401.877165
Enthalpy at 298.15 K (Hartree): -401.876221
Free energy at 298.15 K (Hartree): -401.91782
Heat capacity at 298.15 K (cal/mol K): 32.254
Atomization energy at 0 K (kcal/mol): -1761.4742388101
Atomization energy at 298.15 K (kcal/mol): -1772.310691731
Atomization enthalpy at 298.15 K (kcal/mol): -1782.386603744
Atomization free energy at 298.15 K (kcal/mol): -1638.9462039611