Molecule SMILES: Cc1cnc2n1CCO2
Rotational constants A, B, C (GHz): 3.17239, 1.64363, 1.10863
Dipole moment mu (Debye): 5.0348
Isotropic polarizability alpha (Bohr^3): 74.35
HOMO energy (Hartree): -0.1945
LUMO energy (Hartree): 0.0441
HOMO-LUMO gap (Hartree): 0.2386
Electronic spatial extent r2 (Bohr^2): 1067.0711
Zero-point vibrational energy (Hartree): 0.138847
Internal energy at 0 K (Hartree): -418.047512
Internal energy at 298.15 K (Hartree): -418.039895
Enthalpy at 298.15 K (Hartree): -418.038951
Free energy at 298.15 K (Hartree): -418.079793
Heat capacity at 298.15 K (cal/mol K): 28.236
Atomization energy at 0 K (kcal/mol): -1714.602454055
Atomization energy at 298.15 K (kcal/mol): -1724.931879704
Atomization enthalpy at 298.15 K (kcal/mol): -1734.414795712
Atomization free energy at 298.15 K (kcal/mol): -1598.358921841