Molecule SMILES: COC1(CO)CC1(C)C
Rotational constants A, B, C (GHz): 2.20924, 1.36699, 1.00068
Dipole moment mu (Debye): 1.4321
Isotropic polarizability alpha (Bohr^3): 83.3
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0694
HOMO-LUMO gap (Hartree): 0.3081
Electronic spatial extent r2 (Bohr^2): 1305.4526
Zero-point vibrational energy (Hartree): 0.202217
Internal energy at 0 K (Hartree): -425.399811
Internal energy at 298.15 K (Hartree): -425.388704
Enthalpy at 298.15 K (Hartree): -425.38776
Free energy at 298.15 K (Hartree): -425.435601
Heat capacity at 298.15 K (cal/mol K): 40.673
Atomization energy at 0 K (kcal/mol): -2095.5204973431
Atomization energy at 298.15 K (kcal/mol): -2108.991860555
Atomization enthalpy at 298.15 K (kcal/mol): -2122.032752593
Atomization free energy at 298.15 K (kcal/mol): -1941.7261990601