Molecule SMILES: c1c(nnnn1)O
Rotational constants A, B, C (GHz): 6.41034, 2.89346, 1.9936
Dipole moment mu (Debye): 4.2366
Isotropic polarizability alpha (Bohr^3): 46.93
HOMO energy (Hartree): -0.2669
LUMO energy (Hartree): -0.0921
HOMO-LUMO gap (Hartree): 0.1749
Electronic spatial extent r2 (Bohr^2): 562.4829
Zero-point vibrational energy (Hartree): 0.055581
Internal energy at 0 K (Hartree): -371.504707
Internal energy at 298.15 K (Hartree): -371.499605
Enthalpy at 298.15 K (Hartree): -371.498661
Free energy at 298.15 K (Hartree): -371.533604
Heat capacity at 298.15 K (cal/mol K): 18.347
Atomization energy at 0 K (kcal/mol): -885.160430346
Atomization energy at 298.15 K (kcal/mol): -889.957109142
Atomization enthalpy at 298.15 K (kcal/mol): -894.697312128
Atomization free energy at 298.15 K (kcal/mol): -824.544315964