Molecule SMILES: Cc1cocc1NC=O
Rotational constants A, B, C (GHz): 2.96825, 1.29025, 0.9044
Dipole moment mu (Debye): 4.2128
Isotropic polarizability alpha (Bohr^3): 73.7
HOMO energy (Hartree): -0.2117
LUMO energy (Hartree): 0.0026
HOMO-LUMO gap (Hartree): 0.2142
Electronic spatial extent r2 (Bohr^2): 1225.3559
Zero-point vibrational energy (Hartree): 0.124686
Internal energy at 0 K (Hartree): -437.94173
Internal energy at 298.15 K (Hartree): -437.933372
Enthalpy at 298.15 K (Hartree): -437.932428
Free energy at 298.15 K (Hartree): -437.975111
Heat capacity at 298.15 K (cal/mol K): 30.422
Atomization energy at 0 K (kcal/mol): -1660.4942355121
Atomization energy at 298.15 K (kcal/mol): -1669.470124248
Atomization enthalpy at 298.15 K (kcal/mol): -1678.360044251
Atomization free energy at 298.15 K (kcal/mol): -1551.6785273311