Molecule SMILES: C1Oc2c([nH]nc2O1)N
Rotational constants A, B, C (GHz): 3.3793, 1.61282, 1.10632
Dipole moment mu (Debye): 3.224
Isotropic polarizability alpha (Bohr^3): 64.92
HOMO energy (Hartree): -0.201
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 1010.0075
Zero-point vibrational energy (Hartree): 0.103683
Internal energy at 0 K (Hartree): -469.981833
Internal energy at 298.15 K (Hartree): -469.97449
Enthalpy at 298.15 K (Hartree): -469.973546
Free energy at 298.15 K (Hartree): -470.013594
Heat capacity at 298.15 K (cal/mol K): 27.499
Atomization energy at 0 K (kcal/mol): -1388.450886251
Atomization energy at 298.15 K (kcal/mol): -1396.2853361161
Atomization enthalpy at 298.15 K (kcal/mol): -1403.989264109
Atomization free energy at 298.15 K (kcal/mol): -1291.373361424