Molecule SMILES: C1CC23NC4C2NC34C1
Rotational constants A, B, C (GHz): 2.89491, 1.89192, 1.67216
Dipole moment mu (Debye): 1.6465
Isotropic polarizability alpha (Bohr^3): 78.3
HOMO energy (Hartree): -0.22
LUMO energy (Hartree): 0.0651
HOMO-LUMO gap (Hartree): 0.2851
Electronic spatial extent r2 (Bohr^2): 904.3669
Zero-point vibrational energy (Hartree): 0.162407
Internal energy at 0 K (Hartree): -381.948769
Internal energy at 298.15 K (Hartree): -381.942061
Enthalpy at 298.15 K (Hartree): -381.941117
Free energy at 298.15 K (Hartree): -381.979639
Heat capacity at 298.15 K (cal/mol K): 28.164
Atomization energy at 0 K (kcal/mol): -1788.9735657171
Atomization energy at 298.15 K (kcal/mol): -1801.6511300441
Atomization enthalpy at 298.15 K (kcal/mol): -1812.320038062
Atomization free energy at 298.15 K (kcal/mol): -1658.7296802041