Molecule SMILES: OC1C2CC3C2C13C=O
Rotational constants A, B, C (GHz): 2.79436, 1.5536, 1.21224
Dipole moment mu (Debye): 2.504
Isotropic polarizability alpha (Bohr^3): 73.05
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 1034.1084
Zero-point vibrational energy (Hartree): 0.135745
Internal energy at 0 K (Hartree): -421.785
Internal energy at 298.15 K (Hartree): -421.777261
Enthalpy at 298.15 K (Hartree): -421.776317
Free energy at 298.15 K (Hartree): -421.81725
Heat capacity at 298.15 K (cal/mol K): 29.731
Atomization energy at 0 K (kcal/mol): -1710.7489212861
Atomization energy at 298.15 K (kcal/mol): -1721.0024183461
Atomization enthalpy at 298.15 K (kcal/mol): -1730.485334354
Atomization free energy at 298.15 K (kcal/mol): -1594.846126459