Molecule SMILES: C1CC11C2C3C1CN23
Rotational constants A, B, C (GHz): 4.69633, 1.9764, 1.83436
Dipole moment mu (Debye): 1.7386
Isotropic polarizability alpha (Bohr^3): 71.41
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.087
HOMO-LUMO gap (Hartree): 0.3189
Electronic spatial extent r2 (Bohr^2): 782.5676
Zero-point vibrational energy (Hartree): 0.143778
Internal energy at 0 K (Hartree): -326.635088
Internal energy at 298.15 K (Hartree): -326.62898
Enthalpy at 298.15 K (Hartree): -326.628035
Free energy at 298.15 K (Hartree): -326.664941
Heat capacity at 298.15 K (cal/mol K): 25.319
Atomization energy at 0 K (kcal/mol): -1644.930757294
Atomization energy at 298.15 K (kcal/mol): -1656.2077215331
Atomization enthalpy at 298.15 K (kcal/mol): -1665.690637541
Atomization free energy at 298.15 K (kcal/mol): -1530.1694013381