Molecule SMILES: c1c(nc([nH]1)O)C2CC2
Rotational constants A, B, C (GHz): 5.00325, 0.97212, 0.86037
Dipole moment mu (Debye): 1.8693
Isotropic polarizability alpha (Bohr^3): 74.89
HOMO energy (Hartree): -0.1968
LUMO energy (Hartree): 0.0515
HOMO-LUMO gap (Hartree): 0.2483
Electronic spatial extent r2 (Bohr^2): 1325.2922
Zero-point vibrational energy (Hartree): 0.137734
Internal energy at 0 K (Hartree): -418.038465
Internal energy at 298.15 K (Hartree): -418.030435
Enthalpy at 298.15 K (Hartree): -418.02949
Free energy at 298.15 K (Hartree): -418.071792
Heat capacity at 298.15 K (cal/mol K): 30.663
Atomization energy at 0 K (kcal/mol): -1708.925380132
Atomization energy at 298.15 K (kcal/mol): -1718.995644564
Atomization enthalpy at 298.15 K (kcal/mol): -1728.477933063
Atomization free energy at 298.15 K (kcal/mol): -1593.338222332