Molecule SMILES: CC1C2CNCC(=O)C12
Rotational constants A, B, C (GHz): 2.04144, 1.75654, 1.25861
Dipole moment mu (Debye): 3.0032
Isotropic polarizability alpha (Bohr^3): 78.69
HOMO energy (Hartree): -0.2104
LUMO energy (Hartree): -0.015
HOMO-LUMO gap (Hartree): 0.1954
Electronic spatial extent r2 (Bohr^2): 1091.0576
Zero-point vibrational energy (Hartree): 0.173138
Internal energy at 0 K (Hartree): -403.153519
Internal energy at 298.15 K (Hartree): -403.145243
Enthalpy at 298.15 K (Hartree): -403.144299
Free energy at 298.15 K (Hartree): -403.186318
Heat capacity at 298.15 K (cal/mol K): 32.232
Atomization energy at 0 K (kcal/mol): -1929.3843520481
Atomization energy at 298.15 K (kcal/mol): -1941.9665350071
Atomization enthalpy at 298.15 K (kcal/mol): -1953.22843903
Atomization free energy at 298.15 K (kcal/mol): -1793.7175337571