Molecule SMILES: C1CC23OC4C2C1C34
Rotational constants A, B, C (GHz): 4.43102, 2.54723, 2.06349
Dipole moment mu (Debye): 2.1211
Isotropic polarizability alpha (Bohr^3): 67.06
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0753
HOMO-LUMO gap (Hartree): 0.3039
Electronic spatial extent r2 (Bohr^2): 689.8634
Zero-point vibrational energy (Hartree): 0.132493
Internal energy at 0 K (Hartree): -346.494962
Internal energy at 298.15 K (Hartree): -346.489574
Enthalpy at 298.15 K (Hartree): -346.488629
Free energy at 298.15 K (Hartree): -346.524028
Heat capacity at 298.15 K (cal/mol K): 23.16
Atomization energy at 0 K (kcal/mol): -1569.271369655
Atomization energy at 298.15 K (kcal/mol): -1580.11158763
Atomization enthalpy at 298.15 K (kcal/mol): -1589.001507633
Atomization free energy at 298.15 K (kcal/mol): -1460.753728249