Molecule SMILES: CC(=O)C1CCOC1=O
Rotational constants A, B, C (GHz): 2.3863, 1.60162, 1.12983
Dipole moment mu (Debye): 2.9392
Isotropic polarizability alpha (Bohr^3): 68.47
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): -0.0351
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 1094.3106
Zero-point vibrational energy (Hartree): 0.135731
Internal energy at 0 K (Hartree): -459.034533
Internal energy at 298.15 K (Hartree): -459.026013
Enthalpy at 298.15 K (Hartree): -459.025069
Free energy at 298.15 K (Hartree): -459.068354
Heat capacity at 298.15 K (cal/mol K): 30.63
Atomization energy at 0 K (kcal/mol): -1730.6572718201
Atomization energy at 298.15 K (kcal/mol): -1740.4200568421
Atomization enthalpy at 298.15 K (kcal/mol): -1749.90297285
Atomization free energy at 298.15 K (kcal/mol): -1615.4842699601