Molecule SMILES: c1c[nH]nc1N2CC2
Rotational constants A, B, C (GHz): 6.03317, 1.55039, 1.31185
Dipole moment mu (Debye): 2.0918
Isotropic polarizability alpha (Bohr^3): 67.83
HOMO energy (Hartree): -0.2084
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.2373
Electronic spatial extent r2 (Bohr^2): 910.5337
Zero-point vibrational energy (Hartree): 0.121616
Internal energy at 0 K (Hartree): -358.829403
Internal energy at 298.15 K (Hartree): -358.822737
Enthalpy at 298.15 K (Hartree): -358.821793
Free energy at 298.15 K (Hartree): -358.860703
Heat capacity at 298.15 K (cal/mol K): 25.071
Atomization energy at 0 K (kcal/mol): -1469.656825941
Atomization energy at 298.15 K (kcal/mol): -1478.805279652
Atomization enthalpy at 298.15 K (kcal/mol): -1487.102831159
Atomization free energy at 298.15 K (kcal/mol): -1368.558223442