Molecule SMILES: C#CCN1CC1C1CN1
Rotational constants A, B, C (GHz): 2.53209, 1.16888, 0.99115
Dipole moment mu (Debye): 0.7212
Isotropic polarizability alpha (Bohr^3): 81.88
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.0335
HOMO-LUMO gap (Hartree): 0.2597
Electronic spatial extent r2 (Bohr^2): 1272.8878
Zero-point vibrational energy (Hartree): 0.158352
Internal energy at 0 K (Hartree): -381.963163
Internal energy at 298.15 K (Hartree): -381.954063
Enthalpy at 298.15 K (Hartree): -381.953119
Free energy at 298.15 K (Hartree): -381.997557
Heat capacity at 298.15 K (cal/mol K): 33.795
Atomization energy at 0 K (kcal/mol): -1798.005930263
Atomization energy at 298.15 K (kcal/mol): -1809.1824930621
Atomization enthalpy at 298.15 K (kcal/mol): -1819.85140108
Atomization free energy at 298.15 K (kcal/mol): -1669.973386466