Molecule SMILES: CC1C2OC2C=C1CO
Rotational constants A, B, C (GHz): 2.75779, 1.3167, 0.99842
Dipole moment mu (Debye): 1.0914
Isotropic polarizability alpha (Bohr^3): 76.13
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.2399
Electronic spatial extent r2 (Bohr^2): 1208.3329
Zero-point vibrational energy (Hartree): 0.158909
Internal energy at 0 K (Hartree): -423.009777
Internal energy at 298.15 K (Hartree): -423.001169
Enthalpy at 298.15 K (Hartree): -423.000225
Free energy at 298.15 K (Hartree): -423.043035
Heat capacity at 298.15 K (cal/mol K): 32.718
Atomization energy at 0 K (kcal/mol): -1851.4558918651
Atomization energy at 298.15 K (kcal/mol): -1862.941189092
Atomization enthalpy at 298.15 K (kcal/mol): -1873.61009711
Atomization free energy at 298.15 K (kcal/mol): -1722.814664338