Molecule SMILES: N#CC1N2CCC12C#N
Rotational constants A, B, C (GHz): 3.10859, 1.30843, 1.11148
Dipole moment mu (Debye): 2.387
Isotropic polarizability alpha (Bohr^3): 72.13
HOMO energy (Hartree): -0.2852
LUMO energy (Hartree): -0.0335
HOMO-LUMO gap (Hartree): 0.2518
Electronic spatial extent r2 (Bohr^2): 1071.1235
Zero-point vibrational energy (Hartree): 0.101797
Internal energy at 0 K (Hartree): -395.701773
Internal energy at 298.15 K (Hartree): -395.694158
Enthalpy at 298.15 K (Hartree): -395.693214
Free energy at 298.15 K (Hartree): -395.734077
Heat capacity at 298.15 K (cal/mol K): 27.995
Atomization energy at 0 K (kcal/mol): -1486.062421237
Atomization energy at 298.15 K (kcal/mol): -1493.7274436721
Atomization enthalpy at 298.15 K (kcal/mol): -1501.431371665
Atomization free energy at 298.15 K (kcal/mol): -1389.837681141