Molecule SMILES: CC12OC1C1CC21C=O
Rotational constants A, B, C (GHz): 2.94483, 1.50614, 1.14888
Dipole moment mu (Debye): 2.6624
Isotropic polarizability alpha (Bohr^3): 73.75
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0288
HOMO-LUMO gap (Hartree): 0.2104
Electronic spatial extent r2 (Bohr^2): 1065.1364
Zero-point vibrational energy (Hartree): 0.133552
Internal energy at 0 K (Hartree): -421.767718
Internal energy at 298.15 K (Hartree): -421.759582
Enthalpy at 298.15 K (Hartree): -421.758637
Free energy at 298.15 K (Hartree): -421.800205
Heat capacity at 298.15 K (cal/mol K): 31.081
Atomization energy at 0 K (kcal/mol): -1699.9043107481
Atomization energy at 298.15 K (kcal/mol): -1709.9086867351
Atomization enthalpy at 298.15 K (kcal/mol): -1719.390975234
Atomization free energy at 298.15 K (kcal/mol): -1584.1502355541