Molecule SMILES: OC12CCOC1C1CC21
Rotational constants A, B, C (GHz): 2.37076, 1.95027, 1.473
Dipole moment mu (Debye): 1.3423
Isotropic polarizability alpha (Bohr^3): 73.43
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.075
HOMO-LUMO gap (Hartree): 0.3139
Electronic spatial extent r2 (Bohr^2): 963.0753
Zero-point vibrational energy (Hartree): 0.160668
Internal energy at 0 K (Hartree): -422.993808
Internal energy at 298.15 K (Hartree): -422.986419
Enthalpy at 298.15 K (Hartree): -422.985475
Free energy at 298.15 K (Hartree): -423.025214
Heat capacity at 298.15 K (cal/mol K): 30.376
Atomization energy at 0 K (kcal/mol): -1841.4352006441
Atomization energy at 298.15 K (kcal/mol): -1853.6854313421
Atomization enthalpy at 298.15 K (kcal/mol): -1864.35433936
Atomization free energy at 298.15 K (kcal/mol): -1711.6318264491