Molecule SMILES: c1nn(c(=O)o1)C=O
Rotational constants A, B, C (GHz): 3.92848, 2.04974, 1.34695
Dipole moment mu (Debye): 2.5208
Isotropic polarizability alpha (Bohr^3): 50.54
HOMO energy (Hartree): -0.2827
LUMO energy (Hartree): -0.0563
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 795.1668
Zero-point vibrational energy (Hartree): 0.061113
Internal energy at 0 K (Hartree): -450.643337
Internal energy at 298.15 K (Hartree): -450.637216
Enthalpy at 298.15 K (Hartree): -450.636272
Free energy at 298.15 K (Hartree): -450.674012
Heat capacity at 298.15 K (cal/mol K): 21.32
Atomization energy at 0 K (kcal/mol): -1092.503209144
Atomization energy at 298.15 K (kcal/mol): -1097.549636522
Atomization enthalpy at 298.15 K (kcal/mol): -1102.882208004
Atomization free energy at 298.15 K (kcal/mol): -1023.979853853