Molecule SMILES: CC12OCC1C2C1CC1
Rotational constants A, B, C (GHz): 2.97811, 1.18319, 1.02164
Dipole moment mu (Debye): 1.4673
Isotropic polarizability alpha (Bohr^3): 83.54
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.081
HOMO-LUMO gap (Hartree): 0.3063
Electronic spatial extent r2 (Bohr^2): 1275.3319
Zero-point vibrational energy (Hartree): 0.182052
Internal energy at 0 K (Hartree): -387.036828
Internal energy at 298.15 K (Hartree): -387.028082
Enthalpy at 298.15 K (Hartree): -387.027137
Free energy at 298.15 K (Hartree): -387.070594
Heat capacity at 298.15 K (cal/mol K): 33.6
Atomization energy at 0 K (kcal/mol): -2004.7638706731
Atomization energy at 298.15 K (kcal/mol): -2017.940304655
Atomization enthalpy at 298.15 K (kcal/mol): -2029.794577174
Atomization free energy at 298.15 K (kcal/mol): -1863.326479618