Molecule SMILES: CCC1(CO1)C(=O)OC
Rotational constants A, B, C (GHz): 2.48409, 1.2991, 0.99169
Dipole moment mu (Debye): 1.4776
Isotropic polarizability alpha (Bohr^3): 72.54
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): -0.0035
HOMO-LUMO gap (Hartree): 0.2594
Electronic spatial extent r2 (Bohr^2): 1265.9845
Zero-point vibrational energy (Hartree): 0.156611
Internal energy at 0 K (Hartree): -460.176702
Internal energy at 298.15 K (Hartree): -460.166742
Enthalpy at 298.15 K (Hartree): -460.165798
Free energy at 298.15 K (Hartree): -460.212184
Heat capacity at 298.15 K (cal/mol K): 34.947
Atomization energy at 0 K (kcal/mol): -1819.5269789271
Atomization energy at 298.15 K (kcal/mol): -1830.163256477
Atomization enthalpy at 298.15 K (kcal/mol): -1840.8321644951
Atomization free energy at 298.15 K (kcal/mol): -1692.025307744