Molecule SMILES: CCC1NC1C1NC1C
Rotational constants A, B, C (GHz): 4.06358, 0.78072, 0.70671
Dipole moment mu (Debye): 0.0817
Isotropic polarizability alpha (Bohr^3): 87.95
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.3076
Electronic spatial extent r2 (Bohr^2): 1707.185
Zero-point vibrational energy (Hartree): 0.20574
Internal energy at 0 K (Hartree): -384.424856
Internal energy at 298.15 K (Hartree): -384.414722
Enthalpy at 298.15 K (Hartree): -384.413777
Free energy at 298.15 K (Hartree): -384.460987
Heat capacity at 298.15 K (cal/mol K): 37.225
Atomization energy at 0 K (kcal/mol): -2087.037203172
Atomization energy at 298.15 K (kcal/mol): -2101.119132641
Atomization enthalpy at 298.15 K (kcal/mol): -2114.15939717
Atomization free energy at 298.15 K (kcal/mol): -1933.352718964