Molecule SMILES: CCc1cc(no1)CO
Rotational constants A, B, C (GHz): 4.19406, 0.87481, 0.78485
Dipole moment mu (Debye): 2.4725
Isotropic polarizability alpha (Bohr^3): 75.98
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): -0.0034
HOMO-LUMO gap (Hartree): 0.2437
Electronic spatial extent r2 (Bohr^2): 1492.2349
Zero-point vibrational energy (Hartree): 0.14698
Internal energy at 0 K (Hartree): -439.08488
Internal energy at 298.15 K (Hartree): -439.075648
Enthalpy at 298.15 K (Hartree): -439.074703
Free energy at 298.15 K (Hartree): -439.120027
Heat capacity at 298.15 K (cal/mol K): 32.659
Atomization energy at 0 K (kcal/mol): -1749.9795289481
Atomization energy at 298.15 K (kcal/mol): -1760.1840803061
Atomization enthalpy at 298.15 K (kcal/mol): -1770.25936481
Atomization free energy at 298.15 K (kcal/mol): -1628.9010398891