Molecule SMILES: CC1(O)CC2=CCOC12
Rotational constants A, B, C (GHz): 3.09246, 1.41117, 1.26344
Dipole moment mu (Debye): 2.4232
Isotropic polarizability alpha (Bohr^3): 77.73
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0062
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 1069.009
Zero-point vibrational energy (Hartree): 0.158373
Internal energy at 0 K (Hartree): -422.997601
Internal energy at 298.15 K (Hartree): -422.989223
Enthalpy at 298.15 K (Hartree): -422.988278
Free energy at 298.15 K (Hartree): -423.030042
Heat capacity at 298.15 K (cal/mol K): 32.759
Atomization energy at 0 K (kcal/mol): -1843.815342281
Atomization energy at 298.15 K (kcal/mol): -1855.4449665781
Atomization enthalpy at 298.15 K (kcal/mol): -1866.113247087
Atomization free energy at 298.15 K (kcal/mol): -1714.6614399011