Molecule SMILES: CC12CC1(C=O)C(=N)O2
Rotational constants A, B, C (GHz): 2.26187, 1.68663, 1.17783
Dipole moment mu (Debye): 2.5026
Isotropic polarizability alpha (Bohr^3): 72.73
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): -0.041
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 1060.1047
Zero-point vibrational energy (Hartree): 0.122351
Internal energy at 0 K (Hartree): -437.876778
Internal energy at 298.15 K (Hartree): -437.868348
Enthalpy at 298.15 K (Hartree): -437.867404
Free energy at 298.15 K (Hartree): -437.909878
Heat capacity at 298.15 K (cal/mol K): 31.025
Atomization energy at 0 K (kcal/mol): -1619.7362709441
Atomization energy at 298.15 K (kcal/mol): -1628.6669790321
Atomization enthalpy at 298.15 K (kcal/mol): -1637.5568990351
Atomization free energy at 298.15 K (kcal/mol): -1510.744232734