Molecule SMILES: C1C2C3CC(N12)C31CN1
Rotational constants A, B, C (GHz): 3.75289, 1.53664, 1.40966
Dipole moment mu (Debye): 2.2119
Isotropic polarizability alpha (Bohr^3): 78.93
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0771
HOMO-LUMO gap (Hartree): 0.3051
Electronic spatial extent r2 (Bohr^2): 976.8597
Zero-point vibrational energy (Hartree): 0.162361
Internal energy at 0 K (Hartree): -381.974774
Internal energy at 298.15 K (Hartree): -381.9681
Enthalpy at 298.15 K (Hartree): -381.967155
Free energy at 298.15 K (Hartree): -382.00542
Heat capacity at 298.15 K (cal/mol K): 28.51
Atomization energy at 0 K (kcal/mol): -1805.2919372621
Atomization energy at 298.15 K (kcal/mol): -1817.9908368951
Atomization enthalpy at 298.15 K (kcal/mol): -1828.659117404
Atomization free energy at 298.15 K (kcal/mol): -1674.9074897331