Molecule SMILES: CCC
Rotational constants A, B, C (GHz): 29.45018, 8.37701, 7.42076
Dipole moment mu (Debye): 0.0597
Isotropic polarizability alpha (Bohr^3): 34.75
HOMO energy (Hartree): -0.323
LUMO energy (Hartree): 0.0949
HOMO-LUMO gap (Hartree): 0.4179
Electronic spatial extent r2 (Bohr^2): 227.1361
Zero-point vibrational energy (Hartree): 0.103182
Internal energy at 0 K (Hartree): -119.052475
Internal energy at 298.15 K (Hartree): -119.047927
Enthalpy at 298.15 K (Hartree): -119.046983
Free energy at 298.15 K (Hartree): -119.078157
Heat capacity at 298.15 K (cal/mol K): 14.84
Atomization energy at 0 K (kcal/mol): -947.522902275
Atomization energy at 298.15 K (kcal/mol): -954.444954054
Atomization enthalpy at 298.15 K (kcal/mol): -960.373659086
Atomization free energy at 298.15 K (kcal/mol): -882.77338611