Molecule SMILES: c1cc([nH]c1N)OC=O
Rotational constants A, B, C (GHz): 5.66493, 0.84338, 0.75879
Dipole moment mu (Debye): 4.3296
Isotropic polarizability alpha (Bohr^3): 71.57
HOMO energy (Hartree): -0.1958
LUMO energy (Hartree): -0.0027
HOMO-LUMO gap (Hartree): 0.1931
Electronic spatial extent r2 (Bohr^2): 1421.0129
Zero-point vibrational energy (Hartree): 0.11287
Internal energy at 0 K (Hartree): -453.989498
Internal energy at 298.15 K (Hartree): -453.980948
Enthalpy at 298.15 K (Hartree): -453.980004
Free energy at 298.15 K (Hartree): -454.023369
Heat capacity at 298.15 K (cal/mol K): 30.65
Atomization energy at 0 K (kcal/mol): -1541.86491408
Atomization energy at 298.15 K (kcal/mol): -1549.831140835
Atomization enthalpy at 298.15 K (kcal/mol): -1558.128064833
Atomization free energy at 298.15 K (kcal/mol): -1439.734059276