Molecule SMILES: CC12CC1OC(=N)O2
Rotational constants A, B, C (GHz): 4.23499, 1.90364, 1.54619
Dipole moment mu (Debye): 4.1985
Isotropic polarizability alpha (Bohr^3): 62.28
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.054
HOMO-LUMO gap (Hartree): 0.2993
Electronic spatial extent r2 (Bohr^2): 834.1775
Zero-point vibrational energy (Hartree): 0.118846
Internal energy at 0 K (Hartree): -399.804629
Internal energy at 298.15 K (Hartree): -399.797748
Enthalpy at 298.15 K (Hartree): -399.796804
Free energy at 298.15 K (Hartree): -399.83555
Heat capacity at 298.15 K (cal/mol K): 26.442
Atomization energy at 0 K (kcal/mol): -1478.3101750511
Atomization energy at 298.15 K (kcal/mol): -1487.323714327
Atomization enthalpy at 298.15 K (kcal/mol): -1495.621265834
Atomization free energy at 298.15 K (kcal/mol): -1377.077913135