Molecule SMILES: C1CC12CC(C2)C=O
Rotational constants A, B, C (GHz): 6.71741, 1.05357, 1.02649
Dipole moment mu (Debye): 2.8936
Isotropic polarizability alpha (Bohr^3): 73.92
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0218
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 1166.6465
Zero-point vibrational energy (Hartree): 0.153075
Internal energy at 0 K (Hartree): -347.788238
Internal energy at 298.15 K (Hartree): -347.780421
Enthalpy at 298.15 K (Hartree): -347.779476
Free energy at 298.15 K (Hartree): -347.820987
Heat capacity at 298.15 K (cal/mol K): 29.153
Atomization energy at 0 K (kcal/mol): -1752.962079225
Atomization energy at 298.15 K (kcal/mol): -1764.0551833271
Atomization enthalpy at 298.15 K (kcal/mol): -1774.13109534
Atomization free energy at 298.15 K (kcal/mol): -1633.384591694