Molecule SMILES: CC1(C)C(C=O)C1C=O
Rotational constants A, B, C (GHz): 1.66358, 1.37691, 0.94661
Dipole moment mu (Debye): 3.5936
Isotropic polarizability alpha (Bohr^3): 79.92
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.0411
HOMO-LUMO gap (Hartree): 0.2108
Electronic spatial extent r2 (Bohr^2): 1322.5262
Zero-point vibrational energy (Hartree): 0.155731
Internal energy at 0 K (Hartree): -423.038351
Internal energy at 298.15 K (Hartree): -423.028466
Enthalpy at 298.15 K (Hartree): -423.027522
Free energy at 298.15 K (Hartree): -423.073242
Heat capacity at 298.15 K (cal/mol K): 35.577
Atomization energy at 0 K (kcal/mol): -1869.386334031
Atomization energy at 298.15 K (kcal/mol): -1880.070302265
Atomization enthalpy at 298.15 K (kcal/mol): -1890.739210283
Atomization free energy at 298.15 K (kcal/mol): -1741.7698287011