Molecule SMILES: C1OC2CC3=CCOC123
Rotational constants A, B, C (GHz): 3.38075, 1.69113, 1.28883
Dipole moment mu (Debye): 2.1001
Isotropic polarizability alpha (Bohr^3): 75.21
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0005
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 971.9082
Zero-point vibrational energy (Hartree): 0.13688
Internal energy at 0 K (Hartree): -421.76927
Internal energy at 298.15 K (Hartree): -421.762338
Enthalpy at 298.15 K (Hartree): -421.761394
Free energy at 298.15 K (Hartree): -421.800533
Heat capacity at 298.15 K (cal/mol K): 27.542
Atomization energy at 0 K (kcal/mol): -1700.8782047161
Atomization energy at 298.15 K (kcal/mol): -1711.6381015391
Atomization enthalpy at 298.15 K (kcal/mol): -1721.121017547
Atomization free energy at 298.15 K (kcal/mol): -1584.3560585061