Molecule SMILES: CCCOC(C=O)C=O
Rotational constants A, B, C (GHz): 3.09843, 0.77256, 0.6498
Dipole moment mu (Debye): 2.3937
Isotropic polarizability alpha (Bohr^3): 74.63
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.0525
HOMO-LUMO gap (Hartree): 0.1967
Electronic spatial extent r2 (Bohr^2): 1727.7844
Zero-point vibrational energy (Hartree): 0.15436
Internal energy at 0 K (Hartree): -460.168144
Internal energy at 298.15 K (Hartree): -460.157546
Enthalpy at 298.15 K (Hartree): -460.156602
Free energy at 298.15 K (Hartree): -460.205258
Heat capacity at 298.15 K (cal/mol K): 35.647
Atomization energy at 0 K (kcal/mol): -1814.1567569051
Atomization energy at 298.15 K (kcal/mol): -1824.3926837131
Atomization enthalpy at 298.15 K (kcal/mol): -1835.0615917311
Atomization free energy at 298.15 K (kcal/mol): -1687.67918041