Molecule SMILES: C1C2C3C4COCC13C24
Rotational constants A, B, C (GHz): 3.42429, 1.86518, 1.46154
Dipole moment mu (Debye): 1.2138
Isotropic polarizability alpha (Bohr^3): 78.87
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0944
HOMO-LUMO gap (Hartree): 0.3376
Electronic spatial extent r2 (Bohr^2): 922.7607
Zero-point vibrational energy (Hartree): 0.16224
Internal energy at 0 K (Hartree): -385.810209
Internal energy at 298.15 K (Hartree): -385.803853
Enthalpy at 298.15 K (Hartree): -385.802909
Free energy at 298.15 K (Hartree): -385.840559
Heat capacity at 298.15 K (cal/mol K): 27.077
Atomization energy at 0 K (kcal/mol): -1862.901028516
Atomization energy at 298.15 K (kcal/mol): -1875.8001035201
Atomization enthalpy at 298.15 K (kcal/mol): -1886.469011538
Atomization free energy at 298.15 K (kcal/mol): -1732.691028489