Molecule SMILES: COC1CC2(CC12)C=O
Rotational constants A, B, C (GHz): 4.03203, 0.9743, 0.85926
Dipole moment mu (Debye): 2.4621
Isotropic polarizability alpha (Bohr^3): 78.74
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 1362.9248
Zero-point vibrational energy (Hartree): 0.157798
Internal energy at 0 K (Hartree): -423.00123
Internal energy at 298.15 K (Hartree): -422.99231
Enthalpy at 298.15 K (Hartree): -422.991366
Free energy at 298.15 K (Hartree): -423.035228
Heat capacity at 298.15 K (cal/mol K): 32.632
Atomization energy at 0 K (kcal/mol): -1846.0925724421
Atomization energy at 298.15 K (kcal/mol): -1857.3820868611
Atomization enthalpy at 298.15 K (kcal/mol): -1868.050994879
Atomization free energy at 298.15 K (kcal/mol): -1717.915701575