Molecule SMILES: Cc1c(onn1)CO
Rotational constants A, B, C (GHz): 3.38404, 1.88804, 1.26151
Dipole moment mu (Debye): 3.0132
Isotropic polarizability alpha (Bohr^3): 60.04
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): -0.0371
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 909.7723
Zero-point vibrational energy (Hartree): 0.106256
Internal energy at 0 K (Hartree): -415.837391
Internal energy at 298.15 K (Hartree): -415.829677
Enthalpy at 298.15 K (Hartree): -415.828733
Free energy at 298.15 K (Hartree): -415.869954
Heat capacity at 298.15 K (cal/mol K): 27.113
Atomization energy at 0 K (kcal/mol): -1350.2644535651
Atomization energy at 298.15 K (kcal/mol): -1357.866097591
Atomization enthalpy at 298.15 K (kcal/mol): -1365.5706530931
Atomization free energy at 298.15 K (kcal/mol): -1256.439935394