Molecule SMILES: Cc1c(c(on1)C)CO
Rotational constants A, B, C (GHz): 2.0843, 1.6121, 0.95424
Dipole moment mu (Debye): 1.9826
Isotropic polarizability alpha (Bohr^3): 75.23
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0052
HOMO-LUMO gap (Hartree): 0.2383
Electronic spatial extent r2 (Bohr^2): 1226.9371
Zero-point vibrational energy (Hartree): 0.146345
Internal energy at 0 K (Hartree): -439.093566
Internal energy at 298.15 K (Hartree): -439.084097
Enthalpy at 298.15 K (Hartree): -439.083153
Free energy at 298.15 K (Hartree): -439.128234
Heat capacity at 298.15 K (cal/mol K): 33.654
Atomization energy at 0 K (kcal/mol): -1755.4300721221
Atomization energy at 298.15 K (kcal/mol): -1765.485903847
Atomization enthalpy at 298.15 K (kcal/mol): -1775.56181586
Atomization free energy at 298.15 K (kcal/mol): -1634.0510062521