Molecule SMILES: CC(=O)C12CCC1(C)N2
Rotational constants A, B, C (GHz): 2.4586, 1.49507, 1.16916
Dipole moment mu (Debye): 2.6796
Isotropic polarizability alpha (Bohr^3): 81.64
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.2047
Electronic spatial extent r2 (Bohr^2): 1147.1569
Zero-point vibrational energy (Hartree): 0.169578
Internal energy at 0 K (Hartree): -403.142055
Internal energy at 298.15 K (Hartree): -403.132788
Enthalpy at 298.15 K (Hartree): -403.131844
Free energy at 298.15 K (Hartree): -403.175961
Heat capacity at 298.15 K (cal/mol K): 34.699
Atomization energy at 0 K (kcal/mol): -1922.1905888721
Atomization energy at 298.15 K (kcal/mol): -1934.150910412
Atomization enthalpy at 298.15 K (kcal/mol): -1945.412814435
Atomization free energy at 298.15 K (kcal/mol): -1787.218423044