Molecule SMILES: OCC1(CO)CC1C=O
Rotational constants A, B, C (GHz): 2.84117, 0.98227, 0.85067
Dipole moment mu (Debye): 3.7347
Isotropic polarizability alpha (Bohr^3): 74.16
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 1380.0404
Zero-point vibrational energy (Hartree): 0.157321
Internal energy at 0 K (Hartree): -460.147204
Internal energy at 298.15 K (Hartree): -460.137443
Enthalpy at 298.15 K (Hartree): -460.136499
Free energy at 298.15 K (Hartree): -460.182143
Heat capacity at 298.15 K (cal/mol K): 35.354
Atomization energy at 0 K (kcal/mol): -1801.0167184451
Atomization energy at 298.15 K (kcal/mol): -1811.7778702861
Atomization enthalpy at 298.15 K (kcal/mol): -1822.4467783041
Atomization free energy at 298.15 K (kcal/mol): -1673.174309875