Molecule SMILES: C1C2C1C1=CCOC21
Rotational constants A, B, C (GHz): 4.66462, 2.05347, 1.73405
Dipole moment mu (Debye): 1.5135
Isotropic polarizability alpha (Bohr^3): 70.45
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0041
HOMO-LUMO gap (Hartree): 0.2319
Electronic spatial extent r2 (Bohr^2): 777.9783
Zero-point vibrational energy (Hartree): 0.132294
Internal energy at 0 K (Hartree): -346.541279
Internal energy at 298.15 K (Hartree): -346.535241
Enthalpy at 298.15 K (Hartree): -346.534297
Free energy at 298.15 K (Hartree): -346.571207
Heat capacity at 298.15 K (cal/mol K): 24.392
Atomization energy at 0 K (kcal/mol): -1598.335704008
Atomization energy at 298.15 K (kcal/mol): -1608.7680411331
Atomization enthalpy at 298.15 K (kcal/mol): -1617.658588645
Atomization free energy at 298.15 K (kcal/mol): -1490.3589753601