Molecule SMILES: c1c(=O)[nH]nc(n1)O
Rotational constants A, B, C (GHz): 5.92381, 1.6623, 1.29805
Dipole moment mu (Debye): 2.5132
Isotropic polarizability alpha (Bohr^3): 55.95
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0876
HOMO-LUMO gap (Hartree): 0.1532
Electronic spatial extent r2 (Bohr^2): 832.5135
Zero-point vibrational energy (Hartree): 0.074335
Internal energy at 0 K (Hartree): -430.747841
Internal energy at 298.15 K (Hartree): -430.741786
Enthalpy at 298.15 K (Hartree): -430.740842
Free energy at 298.15 K (Hartree): -430.778088
Heat capacity at 298.15 K (cal/mol K): 22.763
Atomization energy at 0 K (kcal/mol): -1145.809471185
Atomization energy at 298.15 K (kcal/mol): -1151.785866901
Atomization enthalpy at 298.15 K (kcal/mol): -1157.711434388
Atomization free energy at 298.15 K (kcal/mol): -1070.279977909