Molecule SMILES: C1CC1C1C2C3NC3C12
Rotational constants A, B, C (GHz): 3.77282, 1.14068, 1.08495
Dipole moment mu (Debye): 1.8954
Isotropic polarizability alpha (Bohr^3): 83.24
HOMO energy (Hartree): -0.2042
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.2772
Electronic spatial extent r2 (Bohr^2): 1208.8493
Zero-point vibrational energy (Hartree): 0.171877
Internal energy at 0 K (Hartree): -365.896609
Internal energy at 298.15 K (Hartree): -365.888933
Enthalpy at 298.15 K (Hartree): -365.887989
Free energy at 298.15 K (Hartree): -365.929145
Heat capacity at 298.15 K (cal/mol K): 31.078
Atomization energy at 0 K (kcal/mol): -1904.8468676211
Atomization energy at 298.15 K (kcal/mol): -1917.8061834891
Atomization enthalpy at 298.15 K (kcal/mol): -1929.068087512
Atomization free energy at 298.15 K (kcal/mol): -1769.2710381351