Molecule SMILES: N=C1N=COC=CC1=O
Rotational constants A, B, C (GHz): 2.63944, 1.76073, 1.14722
Dipole moment mu (Debye): 5.0879
Isotropic polarizability alpha (Bohr^3): 69.81
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): -0.0717
HOMO-LUMO gap (Hartree): 0.1842
Electronic spatial extent r2 (Bohr^2): 992.113
Zero-point vibrational energy (Hartree): 0.090312
Internal energy at 0 K (Hartree): -452.75975
Internal energy at 298.15 K (Hartree): -452.752524
Enthalpy at 298.15 K (Hartree): -452.751579
Free energy at 298.15 K (Hartree): -452.792049
Heat capacity at 298.15 K (cal/mol K): 26.388
Atomization energy at 0 K (kcal/mol): -1398.038596262
Atomization energy at 298.15 K (kcal/mol): -1405.058539445
Atomization enthalpy at 298.15 K (kcal/mol): -1412.168843924
Atomization free energy at 298.15 K (kcal/mol): -1308.292259082