Molecule SMILES: CC1=CC(COC1)(C)C
Rotational constants A, B, C (GHz): 2.42221, 1.33244, 1.07845
Dipole moment mu (Debye): 1.2304
Isotropic polarizability alpha (Bohr^3): 89.02
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.2614
Electronic spatial extent r2 (Bohr^2): 1274.8553
Zero-point vibrational energy (Hartree): 0.20502
Internal energy at 0 K (Hartree): -388.312393
Internal energy at 298.15 K (Hartree): -388.302751
Enthalpy at 298.15 K (Hartree): -388.301807
Free energy at 298.15 K (Hartree): -388.346039
Heat capacity at 298.15 K (cal/mol K): 37.386
Atomization energy at 0 K (kcal/mol): -2177.3407683441
Atomization energy at 298.15 K (kcal/mol): -2191.7320597501
Atomization enthalpy at 298.15 K (kcal/mol): -2204.772951788
Atomization free energy at 298.15 K (kcal/mol): -2022.4571144371