Molecule SMILES: N#CCN1C2CC1CC2
Rotational constants A, B, C (GHz): 3.84669, 1.09159, 1.02869
Dipole moment mu (Debye): 4.5206
Isotropic polarizability alpha (Bohr^3): 79.54
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2604
Electronic spatial extent r2 (Bohr^2): 1215.1601
Zero-point vibrational energy (Hartree): 0.161676
Internal energy at 0 K (Hartree): -382.048685
Internal energy at 298.15 K (Hartree): -382.041035
Enthalpy at 298.15 K (Hartree): -382.040091
Free energy at 298.15 K (Hartree): -382.081252
Heat capacity at 298.15 K (cal/mol K): 29.96
Atomization energy at 0 K (kcal/mol): -1851.671754961
Atomization energy at 298.15 K (kcal/mol): -1863.75820581
Atomization enthalpy at 298.15 K (kcal/mol): -1874.427113828
Atomization free energy at 298.15 K (kcal/mol): -1722.492752221