Molecule SMILES: CC1CC2(C)NC12C=O
Rotational constants A, B, C (GHz): 2.28661, 1.56886, 1.11388
Dipole moment mu (Debye): 2.6242
Isotropic polarizability alpha (Bohr^3): 82.06
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): -0.0323
HOMO-LUMO gap (Hartree): 0.1987
Electronic spatial extent r2 (Bohr^2): 1165.275
Zero-point vibrational energy (Hartree): 0.169653
Internal energy at 0 K (Hartree): -403.133502
Internal energy at 298.15 K (Hartree): -403.124347
Enthalpy at 298.15 K (Hartree): -403.123403
Free energy at 298.15 K (Hartree): -403.166923
Heat capacity at 298.15 K (cal/mol K): 34.558
Atomization energy at 0 K (kcal/mol): -1916.8235043951
Atomization energy at 298.15 K (kcal/mol): -1928.8541069431
Atomization enthalpy at 298.15 K (kcal/mol): -1940.116010966
Atomization free energy at 298.15 K (kcal/mol): -1781.5469967021