Molecule SMILES: N#CC1C2CC1C21CC1
Rotational constants A, B, C (GHz): 4.80615, 1.09036, 1.00627
Dipole moment mu (Debye): 4.2893
Isotropic polarizability alpha (Bohr^3): 82.13
HOMO energy (Hartree): -0.2873
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.314
Electronic spatial extent r2 (Bohr^2): 1195.0614
Zero-point vibrational energy (Hartree): 0.148723
Internal energy at 0 K (Hartree): -364.756519
Internal energy at 298.15 K (Hartree): -364.749004
Enthalpy at 298.15 K (Hartree): -364.74806
Free energy at 298.15 K (Hartree): -364.788361
Heat capacity at 298.15 K (cal/mol K): 29.853
Atomization energy at 0 K (kcal/mol): -1817.281751725
Atomization energy at 298.15 K (kcal/mol): -1828.5649910541
Atomization enthalpy at 298.15 K (kcal/mol): -1838.640903067
Atomization free energy at 298.15 K (kcal/mol): -1694.641392765