Molecule SMILES: Cc1noc(=O)o1
Rotational constants A, B, C (GHz): 7.46415, 2.28643, 1.76961
Dipole moment mu (Debye): 4.3069
Isotropic polarizability alpha (Bohr^3): 44.83
HOMO energy (Hartree): -0.2863
LUMO energy (Hartree): -0.018
HOMO-LUMO gap (Hartree): 0.2683
Electronic spatial extent r2 (Bohr^2): 649.0206
Zero-point vibrational energy (Hartree): 0.066413
Internal energy at 0 K (Hartree): -396.477101
Internal energy at 298.15 K (Hartree): -396.471352
Enthalpy at 298.15 K (Hartree): -396.470408
Free energy at 298.15 K (Hartree): -396.506743
Heat capacity at 298.15 K (cal/mol K): 20.108
Atomization energy at 0 K (kcal/mol): -1040.640845312
Atomization energy at 298.15 K (kcal/mol): -1045.920706038
Atomization enthalpy at 298.15 K (kcal/mol): -1051.253905029
Atomization free energy at 298.15 K (kcal/mol): -974.219017662