Molecule SMILES: Cc1ccoc1C(C)C
Rotational constants A, B, C (GHz): 2.40265, 1.31395, 1.04896
Dipole moment mu (Debye): 0.6606
Isotropic polarizability alpha (Bohr^3): 86
HOMO energy (Hartree): -0.2067
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.2349
Electronic spatial extent r2 (Bohr^2): 1274.4258
Zero-point vibrational energy (Hartree): 0.181644
Internal energy at 0 K (Hartree): -387.138252
Internal energy at 298.15 K (Hartree): -387.128535
Enthalpy at 298.15 K (Hartree): -387.127591
Free energy at 298.15 K (Hartree): -387.173183
Heat capacity at 298.15 K (cal/mol K): 35.743
Atomization energy at 0 K (kcal/mol): -2068.4083434891
Atomization energy at 298.15 K (kcal/mol): -2080.9754662321
Atomization enthalpy at 298.15 K (kcal/mol): -2092.83036626
Atomization free energy at 298.15 K (kcal/mol): -1927.7020004191