Molecule SMILES: c1c(nc2n1CCO2)O
Rotational constants A, B, C (GHz): 4.89531, 1.27861, 1.03058
Dipole moment mu (Debye): 3.9011
Isotropic polarizability alpha (Bohr^3): 67.23
HOMO energy (Hartree): -0.1853
LUMO energy (Hartree): 0.0447
HOMO-LUMO gap (Hartree): 0.23
Electronic spatial extent r2 (Bohr^2): 1088.1244
Zero-point vibrational energy (Hartree): 0.11564
Internal energy at 0 K (Hartree): -453.976832
Internal energy at 298.15 K (Hartree): -453.969737
Enthalpy at 298.15 K (Hartree): -453.968793
Free energy at 298.15 K (Hartree): -454.008391
Heat capacity at 298.15 K (cal/mol K): 27.035
Atomization energy at 0 K (kcal/mol): -1533.916885086
Atomization energy at 298.15 K (kcal/mol): -1542.796137436
Atomization enthalpy at 298.15 K (kcal/mol): -1551.093061434
Atomization free energy at 298.15 K (kcal/mol): -1430.335229474