Molecule SMILES: C1C2OC1C13CC(C1)C23
Rotational constants A, B, C (GHz): 3.62963, 1.68024, 1.60402
Dipole moment mu (Debye): 1.506
Isotropic polarizability alpha (Bohr^3): 79.21
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0824
HOMO-LUMO gap (Hartree): 0.3241
Electronic spatial extent r2 (Bohr^2): 911.8117
Zero-point vibrational energy (Hartree): 0.162922
Internal energy at 0 K (Hartree): -385.753181
Internal energy at 298.15 K (Hartree): -385.747245
Enthalpy at 298.15 K (Hartree): -385.746301
Free energy at 298.15 K (Hartree): -385.783043
Heat capacity at 298.15 K (cal/mol K): 26.667
Atomization energy at 0 K (kcal/mol): -1827.115445264
Atomization energy at 298.15 K (kcal/mol): -1840.278074048
Atomization enthalpy at 298.15 K (kcal/mol): -1850.946982066
Atomization free energy at 298.15 K (kcal/mol): -1696.599220845