Molecule SMILES: N#CC1CC2C3CC2N13
Rotational constants A, B, C (GHz): 4.00226, 1.36419, 1.22274
Dipole moment mu (Debye): 4.8129
Isotropic polarizability alpha (Bohr^3): 76.36
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2814
Electronic spatial extent r2 (Bohr^2): 1028.5573
Zero-point vibrational energy (Hartree): 0.138754
Internal energy at 0 K (Hartree): -380.824708
Internal energy at 298.15 K (Hartree): -380.817995
Enthalpy at 298.15 K (Hartree): -380.817051
Free energy at 298.15 K (Hartree): -380.855938
Heat capacity at 298.15 K (cal/mol K): 26.911
Atomization energy at 0 K (kcal/mol): -1711.466791582
Atomization energy at 298.15 K (kcal/mol): -1722.3641128761
Atomization enthalpy at 298.15 K (kcal/mol): -1731.847028884
Atomization free energy at 298.15 K (kcal/mol): -1594.819771081