Molecule SMILES: Cc1c(nno1)CO
Rotational constants A, B, C (GHz): 3.35026, 1.87899, 1.27185
Dipole moment mu (Debye): 2.81
Isotropic polarizability alpha (Bohr^3): 60.0
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): -0.0373
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 908.7465
Zero-point vibrational energy (Hartree): 0.106316
Internal energy at 0 K (Hartree): -415.839817
Internal energy at 298.15 K (Hartree): -415.832121
Enthalpy at 298.15 K (Hartree): -415.831177
Free energy at 298.15 K (Hartree): -415.872304
Heat capacity at 298.15 K (cal/mol K): 27.078
Atomization energy at 0 K (kcal/mol): -1351.786790399
Atomization energy at 298.15 K (kcal/mol): -1359.399729587
Atomization enthalpy at 298.15 K (kcal/mol): -1367.1042850891
Atomization free energy at 298.15 K (kcal/mol): -1257.914581544