Molecule SMILES: CC1(C)C2NC2C2NC12
Rotational constants A, B, C (GHz): 2.38238, 1.74641, 1.5127
Dipole moment mu (Debye): 2.4195
Isotropic polarizability alpha (Bohr^3): 81.15
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): 0.0694
HOMO-LUMO gap (Hartree): 0.2904
Electronic spatial extent r2 (Bohr^2): 1017.4844
Zero-point vibrational energy (Hartree): 0.18392
Internal energy at 0 K (Hartree): -383.22427
Internal energy at 298.15 K (Hartree): -383.216162
Enthalpy at 298.15 K (Hartree): -383.215218
Free energy at 298.15 K (Hartree): -383.256129
Heat capacity at 298.15 K (cal/mol K): 33.311
Atomization energy at 0 K (kcal/mol): -1961.510302812
Atomization energy at 298.15 K (kcal/mol): -1975.0864600271
Atomization enthalpy at 298.15 K (kcal/mol): -1986.941360055
Atomization free energy at 298.15 K (kcal/mol): -1818.516061928