Molecule SMILES: CC12CC3(CO)CC1N23
Rotational constants A, B, C (GHz): 2.93698, 1.4241, 1.177
Dipole moment mu (Debye): 2.1793
Isotropic polarizability alpha (Bohr^3): 78.66
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.3219
Electronic spatial extent r2 (Bohr^2): 1123.6609
Zero-point vibrational energy (Hartree): 0.171309
Internal energy at 0 K (Hartree): -403.099419
Internal energy at 298.15 K (Hartree): -403.091075
Enthalpy at 298.15 K (Hartree): -403.090131
Free energy at 298.15 K (Hartree): -403.132044
Heat capacity at 298.15 K (cal/mol K): 32.777
Atomization energy at 0 K (kcal/mol): -1895.4361151481
Atomization energy at 298.15 K (kcal/mol): -1907.9756274951
Atomization enthalpy at 298.15 K (kcal/mol): -1919.237531518
Atomization free energy at 298.15 K (kcal/mol): -1759.6601102911