Molecule SMILES: ON=C1CC2COC1C2
Rotational constants A, B, C (GHz): 3.42908, 1.29377, 1.2088
Dipole moment mu (Debye): 1.969
Isotropic polarizability alpha (Bohr^3): 74.89
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0071
HOMO-LUMO gap (Hartree): 0.2465
Electronic spatial extent r2 (Bohr^2): 1080.2238
Zero-point vibrational energy (Hartree): 0.149736
Internal energy at 0 K (Hartree): -439.054156
Internal energy at 298.15 K (Hartree): -439.046863
Enthalpy at 298.15 K (Hartree): -439.045919
Free energy at 298.15 K (Hartree): -439.085833
Heat capacity at 298.15 K (cal/mol K): 29.327
Atomization energy at 0 K (kcal/mol): -1730.699942432
Atomization energy at 298.15 K (kcal/mol): -1742.121233741
Atomization enthalpy at 298.15 K (kcal/mol): -1752.197145754
Atomization free energy at 298.15 K (kcal/mol): -1607.443997143