Molecule SMILES: C1CC1(C2=CCOC2)O
Rotational constants A, B, C (GHz): 3.46159, 1.16074, 0.94897
Dipole moment mu (Debye): 1.4509
Isotropic polarizability alpha (Bohr^3): 79.19
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2415
Electronic spatial extent r2 (Bohr^2): 1252.344
Zero-point vibrational energy (Hartree): 0.158775
Internal energy at 0 K (Hartree): -423.008545
Internal energy at 298.15 K (Hartree): -422.999952
Enthalpy at 298.15 K (Hartree): -422.999008
Free energy at 298.15 K (Hartree): -423.042128
Heat capacity at 298.15 K (cal/mol K): 32.512
Atomization energy at 0 K (kcal/mol): -1850.6828007771
Atomization energy at 298.15 K (kcal/mol): -1862.177510639
Atomization enthalpy at 298.15 K (kcal/mol): -1872.846418657
Atomization free energy at 298.15 K (kcal/mol): -1722.245513675