Molecule SMILES: CC(=O)CC1(CO1)C=O
Rotational constants A, B, C (GHz): 2.45995, 1.27522, 1.03959
Dipole moment mu (Debye): 3.9855
Isotropic polarizability alpha (Bohr^3): 69.85
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): -0.0308
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 1210.7541
Zero-point vibrational energy (Hartree): 0.131385
Internal energy at 0 K (Hartree): -458.969829
Internal energy at 298.15 K (Hartree): -458.960186
Enthalpy at 298.15 K (Hartree): -458.959242
Free energy at 298.15 K (Hartree): -459.005321
Heat capacity at 298.15 K (cal/mol K): 33.463
Atomization energy at 0 K (kcal/mol): -1690.0549294841
Atomization energy at 298.15 K (kcal/mol): -1699.1130218991
Atomization enthalpy at 298.15 K (kcal/mol): -1708.595937907
Atomization free energy at 298.15 K (kcal/mol): -1575.9304951631