Molecule SMILES: CC12CC1COC(=N)O2
Rotational constants A, B, C (GHz): 2.77639, 1.62454, 1.20828
Dipole moment mu (Debye): 4.4454
Isotropic polarizability alpha (Bohr^3): 73.79
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0478
HOMO-LUMO gap (Hartree): 0.288
Electronic spatial extent r2 (Bohr^2): 1058.1117
Zero-point vibrational energy (Hartree): 0.148054
Internal energy at 0 K (Hartree): -439.089962
Internal energy at 298.15 K (Hartree): -439.081966
Enthalpy at 298.15 K (Hartree): -439.081022
Free energy at 298.15 K (Hartree): -439.122472
Heat capacity at 298.15 K (cal/mol K): 31.007
Atomization energy at 0 K (kcal/mol): -1753.1685296861
Atomization energy at 298.15 K (kcal/mol): -1764.1486821681
Atomization enthalpy at 298.15 K (kcal/mol): -1774.2245941811
Atomization free energy at 298.15 K (kcal/mol): -1630.4352993941