Molecule SMILES: N#CC1CN2CC12
Rotational constants A, B, C (GHz): 6.20498, 2.1207, 1.91025
Dipole moment mu (Debye): 2.4854
Isotropic polarizability alpha (Bohr^3): 57.25
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2772
Electronic spatial extent r2 (Bohr^2): 670.6073
Zero-point vibrational energy (Hartree): 0.103509
Internal energy at 0 K (Hartree): -303.460433
Internal energy at 298.15 K (Hartree): -303.454586
Enthalpy at 298.15 K (Hartree): -303.453642
Free energy at 298.15 K (Hartree): -303.490149
Heat capacity at 298.15 K (cal/mol K): 21.647
Atomization energy at 0 K (kcal/mol): -1290.919672417
Atomization energy at 298.15 K (kcal/mol): -1298.804950511
Atomization enthalpy at 298.15 K (kcal/mol): -1305.917137517
Atomization free energy at 298.15 K (kcal/mol): -1204.947801872