Molecule SMILES: CC1(CC1CCO)C=O
Rotational constants A, B, C (GHz): 4.03565, 0.69151, 0.66843
Dipole moment mu (Debye): 3.8185
Isotropic polarizability alpha (Bohr^3): 81.45
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0137
HOMO-LUMO gap (Hartree): 0.2331
Electronic spatial extent r2 (Bohr^2): 1726.0978
Zero-point vibrational energy (Hartree): 0.179793
Internal energy at 0 K (Hartree): -424.226116
Internal energy at 298.15 K (Hartree): -424.215603
Enthalpy at 298.15 K (Hartree): -424.214659
Free energy at 298.15 K (Hartree): -424.262287
Heat capacity at 298.15 K (cal/mol K): 37.34
Atomization energy at 0 K (kcal/mol): -1986.8679415021
Atomization energy at 298.15 K (kcal/mol): -1998.9349395721
Atomization enthalpy at 298.15 K (kcal/mol): -2010.7898396
Atomization free energy at 298.15 K (kcal/mol): -1846.6836859201