Molecule SMILES: CCc1cn[nH]c1NC
Rotational constants A, B, C (GHz): 2.0761, 1.44875, 0.91901
Dipole moment mu (Debye): 3.6564
Isotropic polarizability alpha (Bohr^3): 83.02
HOMO energy (Hartree): -0.1879
LUMO energy (Hartree): 0.0471
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 1322.5527
Zero-point vibrational energy (Hartree): 0.172251
Internal energy at 0 K (Hartree): -399.347226
Internal energy at 298.15 K (Hartree): -399.337582
Enthalpy at 298.15 K (Hartree): -399.336638
Free energy at 298.15 K (Hartree): -399.382388
Heat capacity at 298.15 K (cal/mol K): 34.821
Atomization energy at 0 K (kcal/mol): -1890.062128072
Atomization energy at 298.15 K (kcal/mol): -1901.7852512101
Atomization enthalpy at 298.15 K (kcal/mol): -1913.047155233
Atomization free energy at 298.15 K (kcal/mol): -1755.517923382