Molecule SMILES: CC1C(CO)C1(C)C=O
Rotational constants A, B, C (GHz): 2.56934, 1.00994, 0.91309
Dipole moment mu (Debye): 3.2138
Isotropic polarizability alpha (Bohr^3): 81.18
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.0131
HOMO-LUMO gap (Hartree): 0.232
Electronic spatial extent r2 (Bohr^2): 1389.1252
Zero-point vibrational energy (Hartree): 0.179422
Internal energy at 0 K (Hartree): -424.225203
Internal energy at 298.15 K (Hartree): -424.214424
Enthalpy at 298.15 K (Hartree): -424.21348
Free energy at 298.15 K (Hartree): -424.261533
Heat capacity at 298.15 K (cal/mol K): 38.058
Atomization energy at 0 K (kcal/mol): -1986.2950257851
Atomization energy at 298.15 K (kcal/mol): -1998.195106461
Atomization enthalpy at 298.15 K (kcal/mol): -2010.050006489
Atomization free energy at 298.15 K (kcal/mol): -1846.210544134