Molecule SMILES: c1cocc1CNC=O
Rotational constants A, B, C (GHz): 3.81386, 1.04112, 0.88504
Dipole moment mu (Debye): 3.8102
Isotropic polarizability alpha (Bohr^3): 70.58
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2358
Electronic spatial extent r2 (Bohr^2): 1271.3177
Zero-point vibrational energy (Hartree): 0.125586
Internal energy at 0 K (Hartree): -437.933327
Internal energy at 298.15 K (Hartree): -437.925174
Enthalpy at 298.15 K (Hartree): -437.92423
Free energy at 298.15 K (Hartree): -437.967535
Heat capacity at 298.15 K (cal/mol K): 29.204
Atomization energy at 0 K (kcal/mol): -1655.2212773851
Atomization energy at 298.15 K (kcal/mol): -1664.3258054661
Atomization enthalpy at 298.15 K (kcal/mol): -1673.215725469
Atomization free energy at 298.15 K (kcal/mol): -1546.924519147