Molecule SMILES: CC1(C2CCN12)C(N)=O
Rotational constants A, B, C (GHz): 3.23902, 1.31205, 1.12032
Dipole moment mu (Debye): 3.1962
Isotropic polarizability alpha (Bohr^3): 75.87
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.2615
Electronic spatial extent r2 (Bohr^2): 1136.1158
Zero-point vibrational energy (Hartree): 0.159836
Internal energy at 0 K (Hartree): -419.201207
Internal energy at 298.15 K (Hartree): -419.192582
Enthalpy at 298.15 K (Hartree): -419.191638
Free energy at 298.15 K (Hartree): -419.23425
Heat capacity at 298.15 K (cal/mol K): 33.348
Atomization energy at 0 K (kcal/mol): -1810.7048298961
Atomization energy at 298.15 K (kcal/mol): -1822.1788319611
Atomization enthalpy at 298.15 K (kcal/mol): -1832.8477399791
Atomization free energy at 298.15 K (kcal/mol): -1681.568497768