Molecule SMILES: N#CCN1CC2CC1C2
Rotational constants A, B, C (GHz): 4.43476, 1.0383, 0.98923
Dipole moment mu (Debye): 4.5644
Isotropic polarizability alpha (Bohr^3): 79.59
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2563
Electronic spatial extent r2 (Bohr^2): 1234.1828
Zero-point vibrational energy (Hartree): 0.161617
Internal energy at 0 K (Hartree): -382.050922
Internal energy at 298.15 K (Hartree): -382.043291
Enthalpy at 298.15 K (Hartree): -382.042347
Free energy at 298.15 K (Hartree): -382.083531
Heat capacity at 298.15 K (cal/mol K): 29.771
Atomization energy at 0 K (kcal/mol): -1853.075492594
Atomization energy at 298.15 K (kcal/mol): -1865.173866114
Atomization enthalpy at 298.15 K (kcal/mol): -1875.842774132
Atomization free energy at 298.15 K (kcal/mol): -1723.922845232