Molecule SMILES: N=C1OC2CC12C=O
Rotational constants A, B, C (GHz): 3.83595, 1.85454, 1.40705
Dipole moment mu (Debye): 2.1106
Isotropic polarizability alpha (Bohr^3): 61.06
HOMO energy (Hartree): -0.2642
LUMO energy (Hartree): -0.0449
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 840.5622
Zero-point vibrational energy (Hartree): 0.094672
Internal energy at 0 K (Hartree): -398.575713
Internal energy at 298.15 K (Hartree): -398.568884
Enthalpy at 298.15 K (Hartree): -398.56794
Free energy at 298.15 K (Hartree): -398.606913
Heat capacity at 298.15 K (cal/mol K): 24.987
Atomization energy at 0 K (kcal/mol): -1335.005944721
Atomization energy at 298.15 K (kcal/mol): -1342.275008977
Atomization enthalpy at 298.15 K (kcal/mol): -1349.386568474
Atomization free energy at 298.15 K (kcal/mol): -1247.319719588