Molecule SMILES: Cc1c[nH]c(c1C)CO
Rotational constants A, B, C (GHz): 3.05157, 1.16092, 0.86801
Dipole moment mu (Debye): 1.9292
Isotropic polarizability alpha (Bohr^3): 84.53
HOMO energy (Hartree): -0.188
LUMO energy (Hartree): 0.0448
HOMO-LUMO gap (Hartree): 0.2328
Electronic spatial extent r2 (Bohr^2): 1357.5837
Zero-point vibrational energy (Hartree): 0.170358
Internal energy at 0 K (Hartree): -403.191839
Internal energy at 298.15 K (Hartree): -403.181847
Enthalpy at 298.15 K (Hartree): -403.180903
Free energy at 298.15 K (Hartree): -403.226855
Heat capacity at 298.15 K (cal/mol K): 36.144
Atomization energy at 0 K (kcal/mol): -1953.4304969281
Atomization energy at 298.15 K (kcal/mol): -1964.9358744431
Atomization enthalpy at 298.15 K (kcal/mol): -1976.197778466
Atomization free energy at 298.15 K (kcal/mol): -1819.15486609