Molecule SMILES: O=C1CC23CC12NC=N3
Rotational constants A, B, C (GHz): 2.97324, 1.83957, 1.59735
Dipole moment mu (Debye): 2.0327
Isotropic polarizability alpha (Bohr^3): 69.41
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): -0.0165
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 864.7563
Zero-point vibrational energy (Hartree): 0.114085
Internal energy at 0 K (Hartree): -416.78025
Internal energy at 298.15 K (Hartree): -416.773465
Enthalpy at 298.15 K (Hartree): -416.772521
Free energy at 298.15 K (Hartree): -416.811254
Heat capacity at 298.15 K (cal/mol K): 27.132
Atomization energy at 0 K (kcal/mol): -1547.2357636111
Atomization energy at 298.15 K (kcal/mol): -1556.31017126
Atomization enthalpy at 298.15 K (kcal/mol): -1564.607095258
Atomization free energy at 298.15 K (kcal/mol): -1443.5618641761