Molecule SMILES: CC(C=O)C1CC2CC12
Rotational constants A, B, C (GHz): 2.64603, 1.21965, 0.9393
Dipole moment mu (Debye): 2.807
Isotropic polarizability alpha (Bohr^3): 82.62
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.0177
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 1300.797
Zero-point vibrational energy (Hartree): 0.181444
Internal energy at 0 K (Hartree): -387.071401
Internal energy at 298.15 K (Hartree): -387.062218
Enthalpy at 298.15 K (Hartree): -387.061274
Free energy at 298.15 K (Hartree): -387.106133
Heat capacity at 298.15 K (cal/mol K): 34.113
Atomization energy at 0 K (kcal/mol): -2026.45873933
Atomization energy at 298.15 K (kcal/mol): -2039.360951879
Atomization enthalpy at 298.15 K (kcal/mol): -2051.215851907
Atomization free energy at 298.15 K (kcal/mol): -1885.627521969