Molecule SMILES: CCCc1nnn(n1)C
Rotational constants A, B, C (GHz): 5.35283, 0.78518, 0.73149
Dipole moment mu (Debye): 2.4053
Isotropic polarizability alpha (Bohr^3): 79.23
HOMO energy (Hartree): -0.2729
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.256
Electronic spatial extent r2 (Bohr^2): 1615.1333
Zero-point vibrational energy (Hartree): 0.159816
Internal energy at 0 K (Hartree): -415.392856
Internal energy at 298.15 K (Hartree): -415.383492
Enthalpy at 298.15 K (Hartree): -415.382548
Free energy at 298.15 K (Hartree): -415.428616
Heat capacity at 298.15 K (cal/mol K): 32.334
Atomization energy at 0 K (kcal/mol): -1770.091192398
Atomization energy at 298.15 K (kcal/mol): -1781.100837803
Atomization enthalpy at 298.15 K (kcal/mol): -1791.769745821
Atomization free energy at 298.15 K (kcal/mol): -1642.299612057