Molecule SMILES: CCNc1nc[nH]n1
Rotational constants A, B, C (GHz): 7.41432, 1.13897, 1.00307
Dipole moment mu (Debye): 1.5029
Isotropic polarizability alpha (Bohr^3): 67.43
HOMO energy (Hartree): -0.2024
LUMO energy (Hartree): 0.0224
HOMO-LUMO gap (Hartree): 0.2248
Electronic spatial extent r2 (Bohr^2): 1150.0641
Zero-point vibrational energy (Hartree): 0.133026
Internal energy at 0 K (Hartree): -376.129513
Internal energy at 298.15 K (Hartree): -376.121788
Enthalpy at 298.15 K (Hartree): -376.120844
Free energy at 298.15 K (Hartree): -376.162234
Heat capacity at 298.15 K (cal/mol K): 27.668
Atomization energy at 0 K (kcal/mol): -1509.031760673
Atomization energy at 298.15 K (kcal/mol): -1518.403607588
Atomization enthalpy at 298.15 K (kcal/mol): -1527.2941551
Atomization free energy at 298.15 K (kcal/mol): -1401.831260658