Molecule SMILES: CC1C2OC1C2(C)C
Rotational constants A, B, C (GHz): 3.91472, 1.71897, 1.40495
Dipole moment mu (Debye): 1.8095
Isotropic polarizability alpha (Bohr^3): 75.61
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0915
HOMO-LUMO gap (Hartree): 0.3265
Electronic spatial extent r2 (Bohr^2): 972.1767
Zero-point vibrational energy (Hartree): 0.175366
Internal energy at 0 K (Hartree): -348.941647
Internal energy at 298.15 K (Hartree): -348.933378
Enthalpy at 298.15 K (Hartree): -348.932434
Free energy at 298.15 K (Hartree): -348.973493
Heat capacity at 298.15 K (cal/mol K): 32.369
Atomization energy at 0 K (kcal/mol): -1848.884987492
Atomization energy at 298.15 K (kcal/mol): -1861.471563014
Atomization enthalpy at 298.15 K (kcal/mol): -1872.734094546
Atomization free energy at 298.15 K (kcal/mol): -1715.369897562