Molecule SMILES: C1C2COC3CC=C1C23
Rotational constants A, B, C (GHz): 2.57097, 2.25644, 1.56276
Dipole moment mu (Debye): 1.2821
Isotropic polarizability alpha (Bohr^3): 80.02
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0084
HOMO-LUMO gap (Hartree): 0.2355
Electronic spatial extent r2 (Bohr^2): 901.9465
Zero-point vibrational energy (Hartree): 0.162832
Internal energy at 0 K (Hartree): -385.872172
Internal energy at 298.15 K (Hartree): -385.865657
Enthalpy at 298.15 K (Hartree): -385.864713
Free energy at 298.15 K (Hartree): -385.902799
Heat capacity at 298.15 K (cal/mol K): 27.385
Atomization energy at 0 K (kcal/mol): -1901.783368683
Atomization energy at 298.15 K (kcal/mol): -1914.582669756
Atomization enthalpy at 298.15 K (kcal/mol): -1925.251577774
Atomization free energy at 298.15 K (kcal/mol): -1771.747188649