Molecule SMILES: CC12CC(C1N2)C(N)=O
Rotational constants A, B, C (GHz): 3.39035, 1.12937, 0.99134
Dipole moment mu (Debye): 3.0936
Isotropic polarizability alpha (Bohr^3): 76.41
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.2672
Electronic spatial extent r2 (Bohr^2): 1246.5605
Zero-point vibrational energy (Hartree): 0.15924
Internal energy at 0 K (Hartree): -419.206929
Internal energy at 298.15 K (Hartree): -419.197747
Enthalpy at 298.15 K (Hartree): -419.196803
Free energy at 298.15 K (Hartree): -419.241629
Heat capacity at 298.15 K (cal/mol K): 33.985
Atomization energy at 0 K (kcal/mol): -1814.2954363941
Atomization energy at 298.15 K (kcal/mol): -1825.4199159461
Atomization enthalpy at 298.15 K (kcal/mol): -1836.088823964
Atomization free energy at 298.15 K (kcal/mol): -1686.198886679