Molecule SMILES: CC12C3C4OC(C14)C23O
Rotational constants A, B, C (GHz): 2.76547, 1.90383, 1.44856
Dipole moment mu (Debye): 1.0962
Isotropic polarizability alpha (Bohr^3): 70.73
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.3056
Electronic spatial extent r2 (Bohr^2): 931.6734
Zero-point vibrational energy (Hartree): 0.135494
Internal energy at 0 K (Hartree): -421.738615
Internal energy at 298.15 K (Hartree): -421.731371
Enthalpy at 298.15 K (Hartree): -421.730427
Free energy at 298.15 K (Hartree): -421.769836
Heat capacity at 298.15 K (cal/mol K): 29.354
Atomization energy at 0 K (kcal/mol): -1681.6419163211
Atomization energy at 298.15 K (kcal/mol): -1692.2060303361
Atomization enthalpy at 298.15 K (kcal/mol): -1701.6889463441
Atomization free energy at 298.15 K (kcal/mol): -1565.093414733