Molecule SMILES: CN(C=O)c1ccoc1
Rotational constants A, B, C (GHz): 4.31671, 1.05263, 0.85082
Dipole moment mu (Debye): 2.5516
Isotropic polarizability alpha (Bohr^3): 74.01
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): 0.0037
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 1275.2102
Zero-point vibrational energy (Hartree): 0.124971
Internal energy at 0 K (Hartree): -437.929705
Internal energy at 298.15 K (Hartree): -437.921512
Enthalpy at 298.15 K (Hartree): -437.920568
Free energy at 298.15 K (Hartree): -437.963963
Heat capacity at 298.15 K (cal/mol K): 29.673
Atomization energy at 0 K (kcal/mol): -1652.9484397871
Atomization energy at 298.15 K (kcal/mol): -1662.027867508
Atomization enthalpy at 298.15 K (kcal/mol): -1670.917787511
Atomization free energy at 298.15 K (kcal/mol): -1544.683056999