Molecule SMILES: Cc1[nH]ncn1
Rotational constants A, B, C (GHz): 9.44739, 3.63796, 2.67033
Dipole moment mu (Debye): 3.1055
Isotropic polarizability alpha (Bohr^3): 46.94
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.011
HOMO-LUMO gap (Hartree): 0.2675
Electronic spatial extent r2 (Bohr^2): 474.9449
Zero-point vibrational energy (Hartree): 0.087311
Internal energy at 0 K (Hartree): -281.505078
Internal energy at 298.15 K (Hartree): -281.499734
Enthalpy at 298.15 K (Hartree): -281.49879
Free energy at 298.15 K (Hartree): -281.534576
Heat capacity at 298.15 K (cal/mol K): 18.063
Atomization energy at 0 K (kcal/mol): -1074.178691326
Atomization energy at 298.15 K (kcal/mol): -1080.601245941
Atomization enthalpy at 298.15 K (kcal/mol): -1086.528068446
Atomization free energy at 298.15 K (kcal/mol): -1003.574516191