Molecule SMILES: c1c2c(cno2)[nH]c1O
Rotational constants A, B, C (GHz): 5.42602, 1.26496, 1.02581
Dipole moment mu (Debye): 4.9127
Isotropic polarizability alpha (Bohr^3): 67.27
HOMO energy (Hartree): -0.2005
LUMO energy (Hartree): 0.0002
HOMO-LUMO gap (Hartree): 0.2007
Electronic spatial extent r2 (Bohr^2): 1047.1295
Zero-point vibrational energy (Hartree): 0.091336
Internal energy at 0 K (Hartree): -452.742578
Internal energy at 298.15 K (Hartree): -452.735695
Enthalpy at 298.15 K (Hartree): -452.73475
Free energy at 298.15 K (Hartree): -452.77367
Heat capacity at 298.15 K (cal/mol K): 26.488
Atomization energy at 0 K (kcal/mol): -1387.263011714
Atomization energy at 298.15 K (kcal/mol): -1394.4981904841
Atomization enthalpy at 298.15 K (kcal/mol): -1401.6084949631
Atomization free energy at 298.15 K (kcal/mol): -1296.759271171