Molecule SMILES: CC12CC1(O)C(=N)O2
Rotational constants A, B, C (GHz): 3.0116, 2.12165, 1.59602
Dipole moment mu (Debye): 2.4822
Isotropic polarizability alpha (Bohr^3): 63.6
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.2759
Electronic spatial extent r2 (Bohr^2): 839.1533
Zero-point vibrational energy (Hartree): 0.117274
Internal energy at 0 K (Hartree): -399.76935
Internal energy at 298.15 K (Hartree): -399.761663
Enthalpy at 298.15 K (Hartree): -399.760719
Free energy at 298.15 K (Hartree): -399.800936
Heat capacity at 298.15 K (cal/mol K): 28.888
Atomization energy at 0 K (kcal/mol): -1456.17228504
Atomization energy at 298.15 K (kcal/mol): -1464.680052062
Atomization enthalpy at 298.15 K (kcal/mol): -1472.977603569
Atomization free energy at 298.15 K (kcal/mol): -1355.357316609