Molecule SMILES: CCc1cc([nH]n1)CO
Rotational constants A, B, C (GHz): 5.10225, 0.81741, 0.74796
Dipole moment mu (Debye): 1.8352
Isotropic polarizability alpha (Bohr^3): 79.33
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2531
Electronic spatial extent r2 (Bohr^2): 1551.5076
Zero-point vibrational energy (Hartree): 0.160453
Internal energy at 0 K (Hartree): -419.233644
Internal energy at 298.15 K (Hartree): -419.224372
Enthalpy at 298.15 K (Hartree): -419.223428
Free energy at 298.15 K (Hartree): -419.268886
Heat capacity at 298.15 K (cal/mol K): 33.407
Atomization energy at 0 K (kcal/mol): -1831.059339329
Atomization energy at 298.15 K (kcal/mol): -1842.1273430711
Atomization enthalpy at 298.15 K (kcal/mol): -1852.796251089
Atomization free energy at 298.15 K (kcal/mol): -1703.3028994921