Molecule SMILES: c1cn[nH]c1C2CC2
Rotational constants A, B, C (GHz): 5.98516, 1.41455, 1.25834
Dipole moment mu (Debye): 2.8828
Isotropic polarizability alpha (Bohr^3): 71.43
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 968.5683
Zero-point vibrational energy (Hartree): 0.133521
Internal energy at 0 K (Hartree): -342.793265
Internal energy at 298.15 K (Hartree): -342.786434
Enthalpy at 298.15 K (Hartree): -342.78549
Free energy at 298.15 K (Hartree): -342.824882
Heat capacity at 298.15 K (cal/mol K): 25.869
Atomization energy at 0 K (kcal/mol): -1595.5840770431
Atomization energy at 298.15 K (kcal/mol): -1605.5181720221
Atomization enthalpy at 298.15 K (kcal/mol): -1614.408719534
Atomization free energy at 298.15 K (kcal/mol): -1488.3070209301