Molecule SMILES: CC1(OC1CC=O)C=O
Rotational constants A, B, C (GHz): 4.50081, 0.74565, 0.71407
Dipole moment mu (Debye): 1.0264
Isotropic polarizability alpha (Bohr^3): 72.16
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): -0.0502
HOMO-LUMO gap (Hartree): 0.211
Electronic spatial extent r2 (Bohr^2): 1555.6236
Zero-point vibrational energy (Hartree): 0.131165
Internal energy at 0 K (Hartree): -458.9622
Internal energy at 298.15 K (Hartree): -458.95233
Enthalpy at 298.15 K (Hartree): -458.951386
Free energy at 298.15 K (Hartree): -458.998558
Heat capacity at 298.15 K (cal/mol K): 33.538
Atomization energy at 0 K (kcal/mol): -1685.2676633231
Atomization energy at 298.15 K (kcal/mol): -1694.1833111951
Atomization enthalpy at 298.15 K (kcal/mol): -1703.6662272031
Atomization free energy at 298.15 K (kcal/mol): -1571.6866517961