Molecule SMILES: C1NC11CC2CC3C1N23
Rotational constants A, B, C (GHz): 3.50121, 1.53237, 1.42913
Dipole moment mu (Debye): 2.0476
Isotropic polarizability alpha (Bohr^3): 77.64
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.3016
Electronic spatial extent r2 (Bohr^2): 980.2893
Zero-point vibrational energy (Hartree): 0.162662
Internal energy at 0 K (Hartree): -382.010117
Internal energy at 298.15 K (Hartree): -382.003351
Enthalpy at 298.15 K (Hartree): -382.002407
Free energy at 298.15 K (Hartree): -382.041103
Heat capacity at 298.15 K (cal/mol K): 28.241
Atomization energy at 0 K (kcal/mol): -1827.469987849
Atomization energy at 298.15 K (kcal/mol): -1840.1111566541
Atomization enthalpy at 298.15 K (kcal/mol): -1850.780064672
Atomization free energy at 298.15 K (kcal/mol): -1697.2988933801