Molecule SMILES: OCC1(CO)CCC1O
Rotational constants A, B, C (GHz): 2.25093, 1.22223, 1.1303
Dipole moment mu (Debye): 3.3475
Isotropic polarizability alpha (Bohr^3): 74.04
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0533
HOMO-LUMO gap (Hartree): 0.2953
Electronic spatial extent r2 (Bohr^2): 1224.4625
Zero-point vibrational energy (Hartree): 0.181569
Internal energy at 0 K (Hartree): -461.337062
Internal energy at 298.15 K (Hartree): -461.32719
Enthalpy at 298.15 K (Hartree): -461.326246
Free energy at 298.15 K (Hartree): -461.371509
Heat capacity at 298.15 K (cal/mol K): 37.121
Atomization energy at 0 K (kcal/mol): -1919.8117022531
Atomization energy at 298.15 K (kcal/mol): -1932.280306083
Atomization enthalpy at 298.15 K (kcal/mol): -1944.1352061111
Atomization free energy at 298.15 K (kcal/mol): -1778.289597483