Molecule SMILES: c1cocc(c1=O)N
Rotational constants A, B, C (GHz): 3.51069, 2.27307, 1.38148
Dipole moment mu (Debye): 3.0784
Isotropic polarizability alpha (Bohr^3): 64.32
HOMO energy (Hartree): -0.2118
LUMO energy (Hartree): -0.0332
HOMO-LUMO gap (Hartree): 0.1786
Electronic spatial extent r2 (Bohr^2): 818.3816
Zero-point vibrational energy (Hartree): 0.097674
Internal energy at 0 K (Hartree): -398.644524
Internal energy at 298.15 K (Hartree): -398.638058
Enthalpy at 298.15 K (Hartree): -398.637113
Free energy at 298.15 K (Hartree): -398.674896
Heat capacity at 298.15 K (cal/mol K): 25.128
Atomization energy at 0 K (kcal/mol): -1378.18546652
Atomization energy at 298.15 K (kcal/mol): -1385.682316543
Atomization enthalpy at 298.15 K (kcal/mol): -1392.793248531
Atomization free energy at 298.15 K (kcal/mol): -1289.979663935