Molecule SMILES: CC1C(O)C1(C=O)C=O
Rotational constants A, B, C (GHz): 1.81752, 1.48744, 1.15515
Dipole moment mu (Debye): 2.9699
Isotropic polarizability alpha (Bohr^3): 71.63
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0322
HOMO-LUMO gap (Hartree): 0.2132
Electronic spatial extent r2 (Bohr^2): 1157.3464
Zero-point vibrational energy (Hartree): 0.132564
Internal energy at 0 K (Hartree): -458.968207
Internal energy at 298.15 K (Hartree): -458.958619
Enthalpy at 298.15 K (Hartree): -458.957675
Free energy at 298.15 K (Hartree): -459.002645
Heat capacity at 298.15 K (cal/mol K): 34.121
Atomization energy at 0 K (kcal/mol): -1689.0371098861
Atomization energy at 298.15 K (kcal/mol): -1698.1297152961
Atomization enthalpy at 298.15 K (kcal/mol): -1707.612631304
Atomization free energy at 298.15 K (kcal/mol): -1574.251281079