Molecule SMILES: O=CC(=O)CC1CO1
Rotational constants A, B, C (GHz): 4.45403, 1.14883, 0.99165
Dipole moment mu (Debye): 2.1572
Isotropic polarizability alpha (Bohr^3): 58.84
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): -0.1007
HOMO-LUMO gap (Hartree): 0.1561
Electronic spatial extent r2 (Bohr^2): 1130.1642
Zero-point vibrational energy (Hartree): 0.104079
Internal energy at 0 K (Hartree): -419.665414
Internal energy at 298.15 K (Hartree): -419.657269
Enthalpy at 298.15 K (Hartree): -419.656325
Free energy at 298.15 K (Hartree): -419.699621
Heat capacity at 298.15 K (cal/mol K): 27.377
Atomization energy at 0 K (kcal/mol): -1403.2224481111
Atomization energy at 298.15 K (kcal/mol): -1410.554263267
Atomization enthalpy at 298.15 K (kcal/mol): -1418.258818769
Atomization free energy at 298.15 K (kcal/mol): -1310.789744902