Molecule SMILES: CCC1(OC2CC12)C=O
Rotational constants A, B, C (GHz): 2.23579, 1.57297, 1.22563
Dipole moment mu (Debye): 1.8592
Isotropic polarizability alpha (Bohr^3): 74.82
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.0298
HOMO-LUMO gap (Hartree): 0.21
Electronic spatial extent r2 (Bohr^2): 1108.1449
Zero-point vibrational energy (Hartree): 0.156721
Internal energy at 0 K (Hartree): -422.992595
Internal energy at 298.15 K (Hartree): -422.983548
Enthalpy at 298.15 K (Hartree): -422.982604
Free energy at 298.15 K (Hartree): -423.027053
Heat capacity at 298.15 K (cal/mol K): 33.242
Atomization energy at 0 K (kcal/mol): -1840.6740322271
Atomization energy at 298.15 K (kcal/mol): -1851.883853003
Atomization enthalpy at 298.15 K (kcal/mol): -1862.552761021
Atomization free energy at 298.15 K (kcal/mol): -1712.7858155001