Molecule SMILES: Cc1[nH]cc(n1)CO
Rotational constants A, B, C (GHz): 6.47065, 1.23132, 1.04798
Dipole moment mu (Debye): 1.9101
Isotropic polarizability alpha (Bohr^3): 67.95
HOMO energy (Hartree): -0.2052
LUMO energy (Hartree): 0.0405
HOMO-LUMO gap (Hartree): 0.2457
Electronic spatial extent r2 (Bohr^2): 1100.6884
Zero-point vibrational energy (Hartree): 0.130989
Internal energy at 0 K (Hartree): -379.962759
Internal energy at 298.15 K (Hartree): -379.954425
Enthalpy at 298.15 K (Hartree): -379.953481
Free energy at 298.15 K (Hartree): -379.996438
Heat capacity at 298.15 K (cal/mol K): 29.208
Atomization energy at 0 K (kcal/mol): -1565.267234726
Atomization energy at 298.15 K (kcal/mol): -1574.2575561691
Atomization enthalpy at 298.15 K (kcal/mol): -1583.148103681
Atomization free energy at 298.15 K (kcal/mol): -1459.028078499