Molecule SMILES: CCC(CC)(C=O)O
Rotational constants A, B, C (GHz): 2.37674, 1.65212, 1.31383
Dipole moment mu (Debye): 2.9006
Isotropic polarizability alpha (Bohr^3): 71.23
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 1067.6616
Zero-point vibrational energy (Hartree): 0.173201
Internal energy at 0 K (Hartree): -386.15676
Internal energy at 298.15 K (Hartree): -386.146596
Enthalpy at 298.15 K (Hartree): -386.145651
Free energy at 298.15 K (Hartree): -386.191614
Heat capacity at 298.15 K (cal/mol K): 36.123
Atomization energy at 0 K (kcal/mol): -1847.1944782461
Atomization energy at 298.15 K (kcal/mol): -1858.591296704
Atomization enthalpy at 298.15 K (kcal/mol): -1869.853200727
Atomization free energy at 298.15 K (kcal/mol): -1715.310911716