Molecule SMILES: C1CC23OCC2C=CC13
Rotational constants A, B, C (GHz): 2.58744, 2.01603, 1.4028
Dipole moment mu (Debye): 1.5156
Isotropic polarizability alpha (Bohr^3): 79.62
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0139
HOMO-LUMO gap (Hartree): 0.2478
Electronic spatial extent r2 (Bohr^2): 966.8214
Zero-point vibrational energy (Hartree): 0.161507
Internal energy at 0 K (Hartree): -385.873118
Internal energy at 298.15 K (Hartree): -385.866111
Enthalpy at 298.15 K (Hartree): -385.865167
Free energy at 298.15 K (Hartree): -385.90441
Heat capacity at 298.15 K (cal/mol K): 28.618
Atomization energy at 0 K (kcal/mol): -1902.376992197
Atomization energy at 298.15 K (kcal/mol): -1914.867558842
Atomization enthalpy at 298.15 K (kcal/mol): -1925.53646686
Atomization free energy at 298.15 K (kcal/mol): -1772.758105648