Molecule SMILES: CCc1c[nH]c(n1)CO
Rotational constants A, B, C (GHz): 4.47416, 0.87485, 0.77867
Dipole moment mu (Debye): 3.0001
Isotropic polarizability alpha (Bohr^3): 79.53
HOMO energy (Hartree): -0.2058
LUMO energy (Hartree): 0.0378
HOMO-LUMO gap (Hartree): 0.2437
Electronic spatial extent r2 (Bohr^2): 1502.136
Zero-point vibrational energy (Hartree): 0.159962
Internal energy at 0 K (Hartree): -419.252154
Internal energy at 298.15 K (Hartree): -419.242745
Enthalpy at 298.15 K (Hartree): -419.241801
Free energy at 298.15 K (Hartree): -419.287269
Heat capacity at 298.15 K (cal/mol K): 33.776
Atomization energy at 0 K (kcal/mol): -1842.6745309191
Atomization energy at 298.15 K (kcal/mol): -1853.6565659281
Atomization enthalpy at 298.15 K (kcal/mol): -1864.3254739461
Atomization free energy at 298.15 K (kcal/mol): -1714.838397439