Molecule SMILES: CCc1c(con1)CO
Rotational constants A, B, C (GHz): 2.07221, 1.42565, 0.90145
Dipole moment mu (Debye): 4.1758
Isotropic polarizability alpha (Bohr^3): 73.94
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0001
HOMO-LUMO gap (Hartree): 0.2476
Electronic spatial extent r2 (Bohr^2): 1290.5079
Zero-point vibrational energy (Hartree): 0.147006
Internal energy at 0 K (Hartree): -439.07988
Internal energy at 298.15 K (Hartree): -439.070673
Enthalpy at 298.15 K (Hartree): -439.069729
Free energy at 298.15 K (Hartree): -439.114805
Heat capacity at 298.15 K (cal/mol K): 32.638
Atomization energy at 0 K (kcal/mol): -1746.841983948
Atomization energy at 298.15 K (kcal/mol): -1757.062223031
Atomization enthalpy at 298.15 K (kcal/mol): -1767.138135044
Atomization free energy at 298.15 K (kcal/mol): -1625.624187891