Molecule SMILES: CC12CCC1(C)C2C=O
Rotational constants A, B, C (GHz): 2.22618, 1.30361, 1.16234
Dipole moment mu (Debye): 3.5705
Isotropic polarizability alpha (Bohr^3): 85.46
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0159
HOMO-LUMO gap (Hartree): 0.2248
Electronic spatial extent r2 (Bohr^2): 1217.3493
Zero-point vibrational energy (Hartree): 0.180734
Internal energy at 0 K (Hartree): -387.085362
Internal energy at 298.15 K (Hartree): -387.075874
Enthalpy at 298.15 K (Hartree): -387.07493
Free energy at 298.15 K (Hartree): -387.119304
Heat capacity at 298.15 K (cal/mol K): 35.603
Atomization energy at 0 K (kcal/mol): -2035.219392479
Atomization energy at 298.15 K (kcal/mol): -2047.9302147831
Atomization enthalpy at 298.15 K (kcal/mol): -2059.785114811
Atomization free energy at 298.15 K (kcal/mol): -1893.8924430081