Molecule SMILES: ON=C1CC2C3OC1C23
Rotational constants A, B, C (GHz): 4.10845, 1.32106, 1.17197
Dipole moment mu (Debye): 1.9815
Isotropic polarizability alpha (Bohr^3): 71.27
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.0011
HOMO-LUMO gap (Hartree): 0.2326
Electronic spatial extent r2 (Bohr^2): 1038.2931
Zero-point vibrational energy (Hartree): 0.125254
Internal energy at 0 K (Hartree): -437.803262
Internal energy at 298.15 K (Hartree): -437.796366
Enthalpy at 298.15 K (Hartree): -437.795422
Free energy at 298.15 K (Hartree): -437.834545
Heat capacity at 298.15 K (cal/mol K): 27.758
Atomization energy at 0 K (kcal/mol): -1573.6043193001
Atomization energy at 298.15 K (kcal/mol): -1583.497626194
Atomization enthalpy at 298.15 K (kcal/mol): -1592.387546197
Atomization free energy at 298.15 K (kcal/mol): -1463.472097237