Molecule SMILES: CC(=O)C1CC1(C)C=O
Rotational constants A, B, C (GHz): 2.70024, 1.13402, 0.97159
Dipole moment mu (Debye): 0.9
Isotropic polarizability alpha (Bohr^3): 78.48
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): -0.0461
HOMO-LUMO gap (Hartree): 0.2066
Electronic spatial extent r2 (Bohr^2): 1286.3734
Zero-point vibrational energy (Hartree): 0.155681
Internal energy at 0 K (Hartree): -423.057037
Internal energy at 298.15 K (Hartree): -423.047049
Enthalpy at 298.15 K (Hartree): -423.046105
Free energy at 298.15 K (Hartree): -423.092302
Heat capacity at 298.15 K (cal/mol K): 35.5
Atomization energy at 0 K (kcal/mol): -1881.1119672051
Atomization energy at 298.15 K (kcal/mol): -1891.7313020121
Atomization enthalpy at 298.15 K (kcal/mol): -1902.40021003
Atomization free energy at 298.15 K (kcal/mol): -1753.7301502411