Molecule SMILES: O=CC1CC2(CC12)C=O
Rotational constants A, B, C (GHz): 4.46918, 0.92471, 0.83578
Dipole moment mu (Debye): 2.7341
Isotropic polarizability alpha (Bohr^3): 75.98
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.0406
HOMO-LUMO gap (Hartree): 0.2085
Electronic spatial extent r2 (Bohr^2): 1336.734
Zero-point vibrational energy (Hartree): 0.134356
Internal energy at 0 K (Hartree): -421.816268
Internal energy at 298.15 K (Hartree): -421.807822
Enthalpy at 298.15 K (Hartree): -421.806878
Free energy at 298.15 K (Hartree): -421.850152
Heat capacity at 298.15 K (cal/mol K): 30.606
Atomization energy at 0 K (kcal/mol): -1730.3698726981
Atomization energy at 298.15 K (kcal/mol): -1740.179720895
Atomization enthalpy at 298.15 K (kcal/mol): -1749.662636903
Atomization free energy at 298.15 K (kcal/mol): -1615.4924275771