Molecule SMILES: N#CC1CCCC11CN1
Rotational constants A, B, C (GHz): 2.10409, 1.71024, 1.18136
Dipole moment mu (Debye): 2.8076
Isotropic polarizability alpha (Bohr^3): 78.71
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.2821
Electronic spatial extent r2 (Bohr^2): 1102.563
Zero-point vibrational energy (Hartree): 0.161548
Internal energy at 0 K (Hartree): -382.075087
Internal energy at 298.15 K (Hartree): -382.066894
Enthalpy at 298.15 K (Hartree): -382.06595
Free energy at 298.15 K (Hartree): -382.108852
Heat capacity at 298.15 K (cal/mol K): 31.171
Atomization energy at 0 K (kcal/mol): -1868.239247579
Atomization energy at 298.15 K (kcal/mol): -1879.9849610411
Atomization enthalpy at 298.15 K (kcal/mol): -1890.653869059
Atomization free energy at 298.15 K (kcal/mol): -1739.812000621