Molecule SMILES: c1c2n(nc1C=O)CC2
Rotational constants A, B, C (GHz): 5.82028, 1.06295, 0.90922
Dipole moment mu (Debye): 6.3478
Isotropic polarizability alpha (Bohr^3): 77.67
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0426
HOMO-LUMO gap (Hartree): 0.1995
Electronic spatial extent r2 (Bohr^2): 1217.1638
Zero-point vibrational energy (Hartree): 0.114435
Internal energy at 0 K (Hartree): -416.801647
Internal energy at 298.15 K (Hartree): -416.794424
Enthalpy at 298.15 K (Hartree): -416.79348
Free energy at 298.15 K (Hartree): -416.833704
Heat capacity at 298.15 K (cal/mol K): 26.499
Atomization energy at 0 K (kcal/mol): -1560.662573684
Atomization energy at 298.15 K (kcal/mol): -1569.462132391
Atomization enthalpy at 298.15 K (kcal/mol): -1577.759056389
Atomization free energy at 298.15 K (kcal/mol): -1457.6494412261