Molecule SMILES: CCC12OCC1C1CC21
Rotational constants A, B, C (GHz): 2.55684, 1.62064, 1.29504
Dipole moment mu (Debye): 1.7462
Isotropic polarizability alpha (Bohr^3): 80.88
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.3132
Electronic spatial extent r2 (Bohr^2): 1087.6496
Zero-point vibrational energy (Hartree): 0.182847
Internal energy at 0 K (Hartree): -387.036377
Internal energy at 298.15 K (Hartree): -387.028201
Enthalpy at 298.15 K (Hartree): -387.027257
Free energy at 298.15 K (Hartree): -387.068919
Heat capacity at 298.15 K (cal/mol K): 32.57
Atomization energy at 0 K (kcal/mol): -2004.4808641141
Atomization energy at 298.15 K (kcal/mol): -2018.0149782261
Atomization enthalpy at 298.15 K (kcal/mol): -2029.869878254
Atomization free energy at 298.15 K (kcal/mol): -1862.275402043