Molecule SMILES: CCC1(CO1)C(=O)CO
Rotational constants A, B, C (GHz): 2.36607, 1.21013, 0.97745
Dipole moment mu (Debye): 2.6061
Isotropic polarizability alpha (Bohr^3): 72.04
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0226
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1287.995
Zero-point vibrational energy (Hartree): 0.155686
Internal energy at 0 K (Hartree): -460.149708
Internal energy at 298.15 K (Hartree): -460.139597
Enthalpy at 298.15 K (Hartree): -460.138653
Free energy at 298.15 K (Hartree): -460.185242
Heat capacity at 298.15 K (cal/mol K): 35.894
Atomization energy at 0 K (kcal/mol): -1802.5880009811
Atomization energy at 298.15 K (kcal/mol): -1813.129524672
Atomization enthalpy at 298.15 K (kcal/mol): -1823.79843269
Atomization free energy at 298.15 K (kcal/mol): -1675.118960266