Molecule SMILES: CCC1OC2CC12C=O
Rotational constants A, B, C (GHz): 3.36693, 1.05998, 0.92803
Dipole moment mu (Debye): 2.0298
Isotropic polarizability alpha (Bohr^3): 77.73
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0308
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1314.8701
Zero-point vibrational energy (Hartree): 0.157284
Internal energy at 0 K (Hartree): -423.001009
Internal energy at 298.15 K (Hartree): -422.992041
Enthalpy at 298.15 K (Hartree): -422.991097
Free energy at 298.15 K (Hartree): -423.034963
Heat capacity at 298.15 K (cal/mol K): 32.974
Atomization energy at 0 K (kcal/mol): -1845.9538929531
Atomization energy at 298.15 K (kcal/mol): -1857.21328694
Atomization enthalpy at 298.15 K (kcal/mol): -1867.882194958
Atomization free energy at 298.15 K (kcal/mol): -1717.74941169