Molecule SMILES: CC1(C)C2N1CCC2=O
Rotational constants A, B, C (GHz): 2.62958, 1.41985, 1.24093
Dipole moment mu (Debye): 2.4813
Isotropic polarizability alpha (Bohr^3): 79.64
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): -0.0226
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 1120.4395
Zero-point vibrational energy (Hartree): 0.170399
Internal energy at 0 K (Hartree): -403.158196
Internal energy at 298.15 K (Hartree): -403.149455
Enthalpy at 298.15 K (Hartree): -403.148511
Free energy at 298.15 K (Hartree): -403.191219
Heat capacity at 298.15 K (cal/mol K): 33.698
Atomization energy at 0 K (kcal/mol): -1932.319211641
Atomization energy at 298.15 K (kcal/mol): -1944.609602915
Atomization enthalpy at 298.15 K (kcal/mol): -1955.871506938
Atomization free energy at 298.15 K (kcal/mol): -1796.792955366