Molecule SMILES: CC(C)C1CC(=O)C1
Rotational constants A, B, C (GHz): 4.59988, 1.15894, 0.97449
Dipole moment mu (Debye): 2.9631
Isotropic polarizability alpha (Bohr^3): 75.73
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.0158
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 1217.2004
Zero-point vibrational energy (Hartree): 0.174989
Internal energy at 0 K (Hartree): -349.025054
Internal energy at 298.15 K (Hartree): -349.016185
Enthalpy at 298.15 K (Hartree): -349.015241
Free energy at 298.15 K (Hartree): -349.058609
Heat capacity at 298.15 K (cal/mol K): 33.004
Atomization energy at 0 K (kcal/mol): -1901.2236306551
Atomization energy at 298.15 K (kcal/mol): -1913.4337007771
Atomization enthalpy at 298.15 K (kcal/mol): -1924.696232309
Atomization free energy at 298.15 K (kcal/mol): -1768.780953606