Molecule SMILES: CC(O)CCCO
Rotational constants A, B, C (GHz): 6.89189, 1.00495, 0.92217
Dipole moment mu (Debye): 1.7364
Isotropic polarizability alpha (Bohr^3): 64.63
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.0724
HOMO-LUMO gap (Hartree): 0.3304
Electronic spatial extent r2 (Bohr^2): 1259.7952
Zero-point vibrational energy (Hartree): 0.169494
Internal energy at 0 K (Hartree): -348.052763
Internal energy at 298.15 K (Hartree): -348.043488
Enthalpy at 298.15 K (Hartree): -348.042544
Free energy at 298.15 K (Hartree): -348.086794
Heat capacity at 298.15 K (cal/mol K): 32.445
Atomization energy at 0 K (kcal/mol): -1685.7834757211
Atomization energy at 298.15 K (kcal/mol): -1696.848969427
Atomization enthalpy at 298.15 K (kcal/mol): -1707.519132463
Atomization free energy at 298.15 K (kcal/mol): -1562.510587689