Molecule SMILES: CNc1cc(oc1)C=O
Rotational constants A, B, C (GHz): 6.62499, 0.84043, 0.75064
Dipole moment mu (Debye): 5.4323
Isotropic polarizability alpha (Bohr^3): 79.84
HOMO energy (Hartree): -0.21
LUMO energy (Hartree): -0.0533
HOMO-LUMO gap (Hartree): 0.1568
Electronic spatial extent r2 (Bohr^2): 1456.3485
Zero-point vibrational energy (Hartree): 0.124303
Internal energy at 0 K (Hartree): -437.914125
Internal energy at 298.15 K (Hartree): -437.905703
Enthalpy at 298.15 K (Hartree): -437.904759
Free energy at 298.15 K (Hartree): -437.947467
Heat capacity at 298.15 K (cal/mol K): 30.487
Atomization energy at 0 K (kcal/mol): -1643.1718495671
Atomization energy at 298.15 K (kcal/mol): -1652.107577727
Atomization enthalpy at 298.15 K (kcal/mol): -1660.99749773
Atomization free energy at 298.15 K (kcal/mol): -1534.331668535