Molecule SMILES: c1cc(oc1)OC(=O)N
Rotational constants A, B, C (GHz): 4.90391, 1.02521, 0.99282
Dipole moment mu (Debye): 2.5208
Isotropic polarizability alpha (Bohr^3): 64.38
HOMO energy (Hartree): -0.2173
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2392
Electronic spatial extent r2 (Bohr^2): 1188.7921
Zero-point vibrational energy (Hartree): 0.10091
Internal energy at 0 K (Hartree): -473.885604
Internal energy at 298.15 K (Hartree): -473.877446
Enthalpy at 298.15 K (Hartree): -473.876502
Free energy at 298.15 K (Hartree): -473.919616
Heat capacity at 298.15 K (cal/mol K): 28.969
Atomization energy at 0 K (kcal/mol): -1488.9414325291
Atomization energy at 298.15 K (kcal/mol): -1496.265090068
Atomization enthalpy at 298.15 K (kcal/mol): -1503.969018061
Atomization free energy at 298.15 K (kcal/mol): -1393.636620627