Molecule SMILES: CC1(O)C2CC1C(=N)O2
Rotational constants A, B, C (GHz): 2.92084, 1.59099, 1.39431
Dipole moment mu (Debye): 2.821
Isotropic polarizability alpha (Bohr^3): 72.93
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2761
Electronic spatial extent r2 (Bohr^2): 993.3449
Zero-point vibrational energy (Hartree): 0.148223
Internal energy at 0 K (Hartree): -439.079296
Internal energy at 298.15 K (Hartree): -439.071536
Enthalpy at 298.15 K (Hartree): -439.070592
Free energy at 298.15 K (Hartree): -439.111039
Heat capacity at 298.15 K (cal/mol K): 31.345
Atomization energy at 0 K (kcal/mol): -1746.4755186921
Atomization energy at 298.15 K (kcal/mol): -1757.6037632981
Atomization enthalpy at 298.15 K (kcal/mol): -1767.679675311
Atomization free energy at 298.15 K (kcal/mol): -1623.2609889971