Molecule SMILES: ON=C1CC2OCC12O
Rotational constants A, B, C (GHz): 2.97522, 1.31994, 1.07298
Dipole moment mu (Debye): 2.0567
Isotropic polarizability alpha (Bohr^3): 69.17
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0122
HOMO-LUMO gap (Hartree): 0.233
Electronic spatial extent r2 (Bohr^2): 1114.3445
Zero-point vibrational energy (Hartree): 0.122669
Internal energy at 0 K (Hartree): -474.935461
Internal energy at 298.15 K (Hartree): -474.927186
Enthalpy at 298.15 K (Hartree): -474.926242
Free energy at 298.15 K (Hartree): -474.968424
Heat capacity at 298.15 K (cal/mol K): 31.138
Atomization energy at 0 K (kcal/mol): -1519.884528828
Atomization energy at 298.15 K (kcal/mol): -1528.911873302
Atomization enthalpy at 298.15 K (kcal/mol): -1537.801793305
Atomization free energy at 298.15 K (kcal/mol): -1410.5504982131