Molecule SMILES: C1CCOCC=CC1
Rotational constants A, B, C (GHz): 2.55595, 2.27498, 1.39684
Dipole moment mu (Debye): 1.3518
Isotropic polarizability alpha (Bohr^3): 75.85
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0101
HOMO-LUMO gap (Hartree): 0.2467
Electronic spatial extent r2 (Bohr^2): 944.0479
Zero-point vibrational energy (Hartree): 0.179577
Internal energy at 0 K (Hartree): -348.999821
Internal energy at 298.15 K (Hartree): -348.992348
Enthalpy at 298.15 K (Hartree): -348.991403
Free energy at 298.15 K (Hartree): -349.031206
Heat capacity at 298.15 K (cal/mol K): 29.553
Atomization energy at 0 K (kcal/mol): -1885.389696058
Atomization energy at 298.15 K (kcal/mol): -1898.4757687441
Atomization enthalpy at 298.15 K (kcal/mol): -1909.737672767
Atomization free energy at 298.15 K (kcal/mol): -1751.5853244791