Molecule SMILES: CN=c1ccoc(=O)[nH]1
Rotational constants A, B, C (GHz): 3.01398, 1.37638, 0.95055
Dipole moment mu (Debye): 1.7613
Isotropic polarizability alpha (Bohr^3): 73.34
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0372
HOMO-LUMO gap (Hartree): 0.2087
Electronic spatial extent r2 (Bohr^2): 1167.6717
Zero-point vibrational energy (Hartree): 0.113702
Internal energy at 0 K (Hartree): -454.006911
Internal energy at 298.15 K (Hartree): -453.999027
Enthalpy at 298.15 K (Hartree): -453.998083
Free energy at 298.15 K (Hartree): -454.039706
Heat capacity at 298.15 K (cal/mol K): 28.865
Atomization energy at 0 K (kcal/mol): -1552.791728297
Atomization energy at 298.15 K (kcal/mol): -1561.175876046
Atomization enthalpy at 298.15 K (kcal/mol): -1569.472800044
Atomization free energy at 298.15 K (kcal/mol): -1449.985673809