Molecule SMILES: CC1C2OC(C)C1C2C
Rotational constants A, B, C (GHz): 2.51776, 1.45331, 1.21167
Dipole moment mu (Debye): 1.554
Isotropic polarizability alpha (Bohr^3): 85.69
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0947
HOMO-LUMO gap (Hartree): 0.3254
Electronic spatial extent r2 (Bohr^2): 1184.3743
Zero-point vibrational energy (Hartree): 0.20615
Internal energy at 0 K (Hartree): -388.276392
Internal energy at 298.15 K (Hartree): -388.267361
Enthalpy at 298.15 K (Hartree): -388.266417
Free energy at 298.15 K (Hartree): -388.309337
Heat capacity at 298.15 K (cal/mol K): 35.705
Atomization energy at 0 K (kcal/mol): -2154.749816835
Atomization energy at 298.15 K (kcal/mol): -2169.52451624
Atomization enthalpy at 298.15 K (kcal/mol): -2182.565408278
Atomization free energy at 298.15 K (kcal/mol): -1999.426279119