Molecule SMILES: COC1(CC2CC12)C=O
Rotational constants A, B, C (GHz): 2.2071, 1.65107, 1.19075
Dipole moment mu (Debye): 1.5708
Isotropic polarizability alpha (Bohr^3): 75.91
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.031
HOMO-LUMO gap (Hartree): 0.2119
Electronic spatial extent r2 (Bohr^2): 1106.1607
Zero-point vibrational energy (Hartree): 0.157303
Internal energy at 0 K (Hartree): -422.991601
Internal energy at 298.15 K (Hartree): -422.982739
Enthalpy at 298.15 K (Hartree): -422.981795
Free energy at 298.15 K (Hartree): -423.025217
Heat capacity at 298.15 K (cal/mol K): 32.909
Atomization energy at 0 K (kcal/mol): -1840.0502882811
Atomization energy at 298.15 K (kcal/mol): -1851.376198222
Atomization enthalpy at 298.15 K (kcal/mol): -1862.04510624
Atomization free energy at 298.15 K (kcal/mol): -1711.6337089761