Molecule SMILES: C1NC11CC2C3CC1N23
Rotational constants A, B, C (GHz): 3.5817, 1.56205, 1.39717
Dipole moment mu (Debye): 2.2322
Isotropic polarizability alpha (Bohr^3): 77.64
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0734
HOMO-LUMO gap (Hartree): 0.3061
Electronic spatial extent r2 (Bohr^2): 979.0925
Zero-point vibrational energy (Hartree): 0.162784
Internal energy at 0 K (Hartree): -382.010185
Internal energy at 298.15 K (Hartree): -382.003411
Enthalpy at 298.15 K (Hartree): -382.002467
Free energy at 298.15 K (Hartree): -382.041174
Heat capacity at 298.15 K (cal/mol K): 28.202
Atomization energy at 0 K (kcal/mol): -1827.512658461
Atomization energy at 298.15 K (kcal/mol): -1840.1488071941
Atomization enthalpy at 298.15 K (kcal/mol): -1850.817715212
Atomization free energy at 298.15 K (kcal/mol): -1697.343446519