Molecule SMILES: CNC(=O)c1ccoc1
Rotational constants A, B, C (GHz): 4.5161, 0.99882, 0.8295
Dipole moment mu (Debye): 3.0238
Isotropic polarizability alpha (Bohr^3): 73.19
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1337.5246
Zero-point vibrational energy (Hartree): 0.125042
Internal energy at 0 K (Hartree): -437.943547
Internal energy at 298.15 K (Hartree): -437.934982
Enthalpy at 298.15 K (Hartree): -437.934038
Free energy at 298.15 K (Hartree): -437.977963
Heat capacity at 298.15 K (cal/mol K): 30.175
Atomization energy at 0 K (kcal/mol): -1661.6344193651
Atomization energy at 298.15 K (kcal/mol): -1670.480413738
Atomization enthalpy at 298.15 K (kcal/mol): -1679.370333741
Atomization free energy at 298.15 K (kcal/mol): -1553.468182999