Molecule SMILES: Cc1c(cno1)CCO
Rotational constants A, B, C (GHz): 3.10061, 0.96778, 0.78246
Dipole moment mu (Debye): 2.9914
Isotropic polarizability alpha (Bohr^3): 74.69
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.0059
HOMO-LUMO gap (Hartree): 0.2385
Electronic spatial extent r2 (Bohr^2): 1436.4947
Zero-point vibrational energy (Hartree): 0.14679
Internal energy at 0 K (Hartree): -439.084667
Internal energy at 298.15 K (Hartree): -439.075336
Enthalpy at 298.15 K (Hartree): -439.074392
Free energy at 298.15 K (Hartree): -439.120091
Heat capacity at 298.15 K (cal/mol K): 32.679
Atomization energy at 0 K (kcal/mol): -1749.8458695311
Atomization energy at 298.15 K (kcal/mol): -1759.988297498
Atomization enthalpy at 298.15 K (kcal/mol): -1770.064209511
Atomization free energy at 298.15 K (kcal/mol): -1628.9412004651