Molecule SMILES: OC1CC23CCC2OC13
Rotational constants A, B, C (GHz): 3.4074, 1.50256, 1.24608
Dipole moment mu (Debye): 2.8021
Isotropic polarizability alpha (Bohr^3): 74.98
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0572
HOMO-LUMO gap (Hartree): 0.2875
Electronic spatial extent r2 (Bohr^2): 1041.8743
Zero-point vibrational energy (Hartree): 0.159554
Internal energy at 0 K (Hartree): -422.965049
Internal energy at 298.15 K (Hartree): -422.957297
Enthalpy at 298.15 K (Hartree): -422.956353
Free energy at 298.15 K (Hartree): -422.99735
Heat capacity at 298.15 K (cal/mol K): 30.626
Atomization energy at 0 K (kcal/mol): -1823.3886693131
Atomization energy at 298.15 K (kcal/mol): -1835.4111142441
Atomization enthalpy at 298.15 K (kcal/mol): -1846.080022262
Atomization free energy at 298.15 K (kcal/mol): -1694.1469156731