Molecule SMILES: CC(=NO)C1OC2CC12
Rotational constants A, B, C (GHz): 3.27081, 1.18443, 0.97409
Dipole moment mu (Debye): 1.1919
Isotropic polarizability alpha (Bohr^3): 74.54
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.2432
Electronic spatial extent r2 (Bohr^2): 1225.0051
Zero-point vibrational energy (Hartree): 0.14553
Internal energy at 0 K (Hartree): -438.996567
Internal energy at 298.15 K (Hartree): -438.987639
Enthalpy at 298.15 K (Hartree): -438.986695
Free energy at 298.15 K (Hartree): -439.031203
Heat capacity at 298.15 K (cal/mol K): 32.783
Atomization energy at 0 K (kcal/mol): -1694.5623266311
Atomization energy at 298.15 K (kcal/mol): -1704.957640725
Atomization enthalpy at 298.15 K (kcal/mol): -1715.033552738
Atomization free energy at 298.15 K (kcal/mol): -1573.163180473