Molecule SMILES: c1c[nH]nc1OC=O
Rotational constants A, B, C (GHz): 7.87077, 1.24016, 1.08834
Dipole moment mu (Debye): 5.6743
Isotropic polarizability alpha (Bohr^3): 57.76
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): -0.0059
HOMO-LUMO gap (Hartree): 0.249
Electronic spatial extent r2 (Bohr^2): 991.0882
Zero-point vibrational energy (Hartree): 0.08524
Internal energy at 0 K (Hartree): -414.695038
Internal energy at 298.15 K (Hartree): -414.688402
Enthalpy at 298.15 K (Hartree): -414.687458
Free energy at 298.15 K (Hartree): -414.726468
Heat capacity at 298.15 K (cal/mol K): 23.449
Atomization energy at 0 K (kcal/mol): -1261.279284802
Atomization energy at 298.15 K (kcal/mol): -1267.780278042
Atomization enthalpy at 298.15 K (kcal/mol): -1274.298841534
Atomization free energy at 298.15 K (kcal/mol): -1180.114760706