Molecule SMILES: N#CC1CC(N1)C1CC1
Rotational constants A, B, C (GHz): 4.52675, 0.81631, 0.80455
Dipole moment mu (Debye): 3.3963
Isotropic polarizability alpha (Bohr^3): 81.15
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2696
Electronic spatial extent r2 (Bohr^2): 1477.5112
Zero-point vibrational energy (Hartree): 0.160558
Internal energy at 0 K (Hartree): -382.047948
Internal energy at 298.15 K (Hartree): -382.039397
Enthalpy at 298.15 K (Hartree): -382.038452
Free energy at 298.15 K (Hartree): -382.081897
Heat capacity at 298.15 K (cal/mol K): 31.898
Atomization energy at 0 K (kcal/mol): -1851.209280828
Atomization energy at 298.15 K (kcal/mol): -1862.730346068
Atomization enthalpy at 298.15 K (kcal/mol): -1873.398626577
Atomization free energy at 298.15 K (kcal/mol): -1722.8974955261