Molecule SMILES: ON=C1CC2OC2C1
Rotational constants A, B, C (GHz): 4.912, 1.53018, 1.31444
Dipole moment mu (Debye): 1.7673
Isotropic polarizability alpha (Bohr^3): 63.46
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 911.2735
Zero-point vibrational energy (Hartree): 0.119038
Internal energy at 0 K (Hartree): -399.752684
Internal energy at 298.15 K (Hartree): -399.745817
Enthalpy at 298.15 K (Hartree): -399.744872
Free energy at 298.15 K (Hartree): -399.783859
Heat capacity at 298.15 K (cal/mol K): 26.308
Atomization energy at 0 K (kcal/mol): -1445.714220046
Atomization energy at 298.15 K (kcal/mol): -1454.736544448
Atomization enthalpy at 298.15 K (kcal/mol): -1463.033468446
Atomization free energy at 298.15 K (kcal/mol): -1344.641345416