Molecule SMILES: CCC1(CO)OCC1=O
Rotational constants A, B, C (GHz): 1.97204, 1.45893, 1.21463
Dipole moment mu (Debye): 2.3484
Isotropic polarizability alpha (Bohr^3): 71.69
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): -0.0304
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 1161.5795
Zero-point vibrational energy (Hartree): 0.1567
Internal energy at 0 K (Hartree): -460.159819
Internal energy at 298.15 K (Hartree): -460.150149
Enthalpy at 298.15 K (Hartree): -460.149205
Free energy at 298.15 K (Hartree): -460.194582
Heat capacity at 298.15 K (cal/mol K): 34.901
Atomization energy at 0 K (kcal/mol): -1808.9327444801
Atomization energy at 298.15 K (kcal/mol): -1819.75099964
Atomization enthalpy at 298.15 K (kcal/mol): -1830.419907658
Atomization free energy at 298.15 K (kcal/mol): -1680.9798943261