Molecule SMILES: Cc1cc(c(o1)N)C=O
Rotational constants A, B, C (GHz): 2.59603, 1.31398, 0.87778
Dipole moment mu (Debye): 4.5802
Isotropic polarizability alpha (Bohr^3): 78.63
HOMO energy (Hartree): -0.2009
LUMO energy (Hartree): -0.023
HOMO-LUMO gap (Hartree): 0.178
Electronic spatial extent r2 (Bohr^2): 1268.6089
Zero-point vibrational energy (Hartree): 0.123669
Internal energy at 0 K (Hartree): -437.940731
Internal energy at 298.15 K (Hartree): -437.932002
Enthalpy at 298.15 K (Hartree): -437.931058
Free energy at 298.15 K (Hartree): -437.974047
Heat capacity at 298.15 K (cal/mol K): 31.94
Atomization energy at 0 K (kcal/mol): -1659.8673540211
Atomization energy at 298.15 K (kcal/mol): -1668.6104369181
Atomization enthalpy at 298.15 K (kcal/mol): -1677.5003569211
Atomization free energy at 298.15 K (kcal/mol): -1551.010857755