Molecule SMILES: C1COCCC1C=O
Rotational constants A, B, C (GHz): 4.46294, 1.32032, 1.09818
Dipole moment mu (Debye): 1.5637
Isotropic polarizability alpha (Bohr^3): 68.69
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1065.6053
Zero-point vibrational energy (Hartree): 0.154952
Internal energy at 0 K (Hartree): -384.959021
Internal energy at 298.15 K (Hartree): -384.951467
Enthalpy at 298.15 K (Hartree): -384.950523
Free energy at 298.15 K (Hartree): -384.991374
Heat capacity at 298.15 K (cal/mol K): 28.076
Atomization energy at 0 K (kcal/mol): -1723.4540960091
Atomization energy at 298.15 K (kcal/mol): -1734.711607469
Atomization enthalpy at 298.15 K (kcal/mol): -1744.788146991
Atomization free energy at 298.15 K (kcal/mol): -1603.372091242