Molecule SMILES: CCNc1n[nH]nn1
Rotational constants A, B, C (GHz): 7.62294, 1.13973, 1.00974
Dipole moment mu (Debye): 2.186
Isotropic polarizability alpha (Bohr^3): 64.02
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): -0.0158
HOMO-LUMO gap (Hartree): 0.2062
Electronic spatial extent r2 (Bohr^2): 1127.8691
Zero-point vibrational energy (Hartree): 0.12096
Internal energy at 0 K (Hartree): -392.146983
Internal energy at 298.15 K (Hartree): -392.13943
Enthalpy at 298.15 K (Hartree): -392.138486
Free energy at 298.15 K (Hartree): -392.179618
Heat capacity at 298.15 K (cal/mol K): 26.595
Atomization energy at 0 K (kcal/mol): -1371.390171559
Atomization energy at 298.15 K (kcal/mol): -1379.980769769
Atomization enthalpy at 298.15 K (kcal/mol): -1388.278321276
Atomization free energy at 298.15 K (kcal/mol): -1270.513079737