Molecule SMILES: C1COCCC1(C=O)O
Rotational constants A, B, C (GHz): 3.33135, 1.17817, 1.08128
Dipole moment mu (Debye): 1.2419
Isotropic polarizability alpha (Bohr^3): 71.92
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.0411
HOMO-LUMO gap (Hartree): 0.2095
Electronic spatial extent r2 (Bohr^2): 1164.1806
Zero-point vibrational energy (Hartree): 0.159449
Internal energy at 0 K (Hartree): -460.181489
Internal energy at 298.15 K (Hartree): -460.173097
Enthalpy at 298.15 K (Hartree): -460.172153
Free energy at 298.15 K (Hartree): -460.214357
Heat capacity at 298.15 K (cal/mol K): 32.365
Atomization energy at 0 K (kcal/mol): -1822.5308645101
Atomization energy at 298.15 K (kcal/mol): -1834.151076172
Atomization enthalpy at 298.15 K (kcal/mol): -1844.81998419
Atomization free energy at 298.15 K (kcal/mol): -1693.388884801