Molecule SMILES: CCC1(C)COC(=O)O1
Rotational constants A, B, C (GHz): 2.58024, 1.30713, 1.13473
Dipole moment mu (Debye): 5.2392
Isotropic polarizability alpha (Bohr^3): 71.14
HOMO energy (Hartree): -0.2869
LUMO energy (Hartree): 0.0446
HOMO-LUMO gap (Hartree): 0.3315
Electronic spatial extent r2 (Bohr^2): 1176.3137
Zero-point vibrational energy (Hartree): 0.158539
Internal energy at 0 K (Hartree): -460.231085
Internal energy at 298.15 K (Hartree): -460.222076
Enthalpy at 298.15 K (Hartree): -460.221132
Free energy at 298.15 K (Hartree): -460.265069
Heat capacity at 298.15 K (cal/mol K): 33.138
Atomization energy at 0 K (kcal/mol): -1853.6528008741
Atomization energy at 298.15 K (kcal/mol): -1864.8858394831
Atomization enthalpy at 298.15 K (kcal/mol): -1875.5547475011
Atomization free energy at 298.15 K (kcal/mol): -1725.211121209