Molecule SMILES: Cc1cn[nH]n1
Rotational constants A, B, C (GHz): 9.45338, 3.55163, 2.62373
Dipole moment mu (Debye): 0.5006
Isotropic polarizability alpha (Bohr^3): 47.14
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): 0.0012
HOMO-LUMO gap (Hartree): 0.2596
Electronic spatial extent r2 (Bohr^2): 481.1012
Zero-point vibrational energy (Hartree): 0.087282
Internal energy at 0 K (Hartree): -281.482952
Internal energy at 298.15 K (Hartree): -281.47767
Enthalpy at 298.15 K (Hartree): -281.476726
Free energy at 298.15 K (Hartree): -281.511891
Heat capacity at 298.15 K (cal/mol K): 18.12
Atomization energy at 0 K (kcal/mol): -1060.294427192
Atomization energy at 298.15 K (kcal/mol): -1066.755887365
Atomization enthalpy at 298.15 K (kcal/mol): -1072.68270987
Atomization free energy at 298.15 K (kcal/mol): -989.339474526