Molecule SMILES: OC12C3OC1C1CC3C21
Rotational constants A, B, C (GHz): 3.10088, 1.91598, 1.73859
Dipole moment mu (Debye): 0.4072
Isotropic polarizability alpha (Bohr^3): 69.83
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0513
HOMO-LUMO gap (Hartree): 0.2902
Electronic spatial extent r2 (Bohr^2): 847.7741
Zero-point vibrational energy (Hartree): 0.137633
Internal energy at 0 K (Hartree): -421.745692
Internal energy at 298.15 K (Hartree): -421.73946
Enthalpy at 298.15 K (Hartree): -421.738516
Free energy at 298.15 K (Hartree): -421.775815
Heat capacity at 298.15 K (cal/mol K): 26.872
Atomization energy at 0 K (kcal/mol): -1686.0827975141
Atomization energy at 298.15 K (kcal/mol): -1697.281950637
Atomization enthalpy at 298.15 K (kcal/mol): -1706.764866645
Atomization free energy at 298.15 K (kcal/mol): -1568.845291044