Molecule SMILES: CC12CCC1OC(=N)O2
Rotational constants A, B, C (GHz): 2.76266, 1.59511, 1.29163
Dipole moment mu (Debye): 4.3804
Isotropic polarizability alpha (Bohr^3): 72.72
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0595
HOMO-LUMO gap (Hartree): 0.3088
Electronic spatial extent r2 (Bohr^2): 1038.5643
Zero-point vibrational energy (Hartree): 0.148047
Internal energy at 0 K (Hartree): -439.108557
Internal energy at 298.15 K (Hartree): -439.10059
Enthalpy at 298.15 K (Hartree): -439.099646
Free energy at 298.15 K (Hartree): -439.141867
Heat capacity at 298.15 K (cal/mol K): 30.433
Atomization energy at 0 K (kcal/mol): -1764.8370595411
Atomization energy at 298.15 K (kcal/mol): -1775.8354097841
Atomization enthalpy at 298.15 K (kcal/mol): -1785.9113217971
Atomization free energy at 298.15 K (kcal/mol): -1642.605836449