Molecule SMILES: CC1=CC2OC2(C)CC1
Rotational constants A, B, C (GHz): 3.55405, 1.21171, 1.0399
Dipole moment mu (Debye): 1.824
Isotropic polarizability alpha (Bohr^3): 85.15
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.2356
Electronic spatial extent r2 (Bohr^2): 1244.1838
Zero-point vibrational energy (Hartree): 0.182419
Internal energy at 0 K (Hartree): -387.107187
Internal energy at 298.15 K (Hartree): -387.098435
Enthalpy at 298.15 K (Hartree): -387.097491
Free energy at 298.15 K (Hartree): -387.139992
Heat capacity at 298.15 K (cal/mol K): 34.332
Atomization energy at 0 K (kcal/mol): -2048.9147764041
Atomization energy at 298.15 K (kcal/mol): -2062.0874453321
Atomization enthalpy at 298.15 K (kcal/mol): -2073.94234536
Atomization free energy at 298.15 K (kcal/mol): -1906.8743492001