Molecule SMILES: ON=C1CC=CC2OC12
Rotational constants A, B, C (GHz): 3.23952, 1.36227, 1.04936
Dipole moment mu (Debye): 1.7993
Isotropic polarizability alpha (Bohr^3): 73.82
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0103
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 1108.1694
Zero-point vibrational energy (Hartree): 0.124771
Internal energy at 0 K (Hartree): -437.836359
Internal energy at 298.15 K (Hartree): -437.828827
Enthalpy at 298.15 K (Hartree): -437.827883
Free energy at 298.15 K (Hartree): -437.868525
Heat capacity at 298.15 K (cal/mol K): 29.237
Atomization energy at 0 K (kcal/mol): -1594.3729846731
Atomization energy at 298.15 K (kcal/mol): -1603.8671958431
Atomization enthalpy at 298.15 K (kcal/mol): -1612.757115846
Atomization free energy at 298.15 K (kcal/mol): -1484.794853057