Molecule SMILES: Cc1c(nno1)C=O
Rotational constants A, B, C (GHz): 3.484, 1.90092, 1.23936
Dipole moment mu (Debye): 5.1413
Isotropic polarizability alpha (Bohr^3): 60.23
HOMO energy (Hartree): -0.2684
LUMO energy (Hartree): -0.065
HOMO-LUMO gap (Hartree): 0.2034
Electronic spatial extent r2 (Bohr^2): 890.9633
Zero-point vibrational energy (Hartree): 0.081791
Internal energy at 0 K (Hartree): -414.65301
Internal energy at 298.15 K (Hartree): -414.645679
Enthalpy at 298.15 K (Hartree): -414.644735
Free energy at 298.15 K (Hartree): -414.684968
Heat capacity at 298.15 K (cal/mol K): 25.132
Atomization energy at 0 K (kcal/mol): -1234.90633655
Atomization energy at 298.15 K (kcal/mol): -1240.971211035
Atomization enthalpy at 298.15 K (kcal/mol): -1247.4897745271
Atomization free energy at 298.15 K (kcal/mol): -1154.0731372061