Molecule SMILES: C1c2c(nno2)OCO1
Rotational constants A, B, C (GHz): 3.72951, 1.65193, 1.18194
Dipole moment mu (Debye): 3.9841
Isotropic polarizability alpha (Bohr^3): 59.88
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0483
HOMO-LUMO gap (Hartree): 0.1992
Electronic spatial extent r2 (Bohr^2): 939.1231
Zero-point vibrational energy (Hartree): 0.090956
Internal energy at 0 K (Hartree): -489.842582
Internal energy at 298.15 K (Hartree): -489.836259
Enthalpy at 298.15 K (Hartree): -489.835315
Free energy at 298.15 K (Hartree): -489.873426
Heat capacity at 298.15 K (cal/mol K): 24.135
Atomization energy at 0 K (kcal/mol): -1313.3405689871
Atomization energy at 298.15 K (kcal/mol): -1320.926525288
Atomization enthalpy at 298.15 K (kcal/mol): -1328.037457276
Atomization free energy at 298.15 K (kcal/mol): -1222.4251825401