Molecule SMILES: CC1(CO)C2CCC1O2
Rotational constants A, B, C (GHz): 2.95447, 1.36809, 1.2292
Dipole moment mu (Debye): 1.3252
Isotropic polarizability alpha (Bohr^3): 77.02
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0676
HOMO-LUMO gap (Hartree): 0.313
Electronic spatial extent r2 (Bohr^2): 1115.6683
Zero-point vibrational energy (Hartree): 0.183259
Internal energy at 0 K (Hartree): -424.201552
Internal energy at 298.15 K (Hartree): -424.19302
Enthalpy at 298.15 K (Hartree): -424.192076
Free energy at 298.15 K (Hartree): -424.234263
Heat capacity at 298.15 K (cal/mol K): 33.774
Atomization energy at 0 K (kcal/mol): -1971.4538104261
Atomization energy at 298.15 K (kcal/mol): -1984.763903825
Atomization enthalpy at 298.15 K (kcal/mol): -1996.618803853
Atomization free energy at 298.15 K (kcal/mol): -1829.098373704