Molecule SMILES: ON=C1CC2OC12
Rotational constants A, B, C (GHz): 7.73, 1.91252, 1.68404
Dipole moment mu (Debye): 1.8161
Isotropic polarizability alpha (Bohr^3): 54.24
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): -0.0028
HOMO-LUMO gap (Hartree): 0.2485
Electronic spatial extent r2 (Bohr^2): 703.5367
Zero-point vibrational energy (Hartree): 0.089232
Internal energy at 0 K (Hartree): -360.418556
Internal energy at 298.15 K (Hartree): -360.412533
Enthalpy at 298.15 K (Hartree): -360.411589
Free energy at 298.15 K (Hartree): -360.448358
Heat capacity at 298.15 K (cal/mol K): 22.42
Atomization energy at 0 K (kcal/mol): -1140.236563756
Atomization energy at 298.15 K (kcal/mol): -1147.122220013
Atomization enthalpy at 298.15 K (kcal/mol): -1153.641411014
Atomization free energy at 298.15 K (kcal/mol): -1060.800199446