Molecule SMILES: CC12OC1CCC2=NO
Rotational constants A, B, C (GHz): 2.55811, 1.51559, 1.06615
Dipole moment mu (Debye): 1.7805
Isotropic polarizability alpha (Bohr^3): 75.52
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0014
HOMO-LUMO gap (Hartree): 0.2454
Electronic spatial extent r2 (Bohr^2): 1137.9733
Zero-point vibrational energy (Hartree): 0.146924
Internal energy at 0 K (Hartree): -439.050032
Internal energy at 298.15 K (Hartree): -439.041556
Enthalpy at 298.15 K (Hartree): -439.040612
Free energy at 298.15 K (Hartree): -439.082888
Heat capacity at 298.15 K (cal/mol K): 32.436
Atomization energy at 0 K (kcal/mol): -1728.1120953161
Atomization energy at 298.15 K (kcal/mol): -1738.7910434781
Atomization enthalpy at 298.15 K (kcal/mol): -1748.866955491
Atomization free energy at 298.15 K (kcal/mol): -1605.5959831381