Molecule SMILES: N#CC1(CCN1)C1CC1
Rotational constants A, B, C (GHz): 2.22497, 1.5698, 1.13585
Dipole moment mu (Debye): 3.0758
Isotropic polarizability alpha (Bohr^3): 79.59
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): 0.0212
HOMO-LUMO gap (Hartree): 0.275
Electronic spatial extent r2 (Bohr^2): 1139.9749
Zero-point vibrational energy (Hartree): 0.160375
Internal energy at 0 K (Hartree): -382.047873
Internal energy at 298.15 K (Hartree): -382.039301
Enthalpy at 298.15 K (Hartree): -382.038357
Free energy at 298.15 K (Hartree): -382.081392
Heat capacity at 298.15 K (cal/mol K): 32.281
Atomization energy at 0 K (kcal/mol): -1851.162217653
Atomization energy at 298.15 K (kcal/mol): -1862.6701052041
Atomization enthalpy at 298.15 K (kcal/mol): -1873.339013222
Atomization free energy at 298.15 K (kcal/mol): -1722.580603481