Molecule SMILES: CC1(C)NC(=O)C2CC12
Rotational constants A, B, C (GHz): 2.51487, 1.53132, 1.25464
Dipole moment mu (Debye): 3.9798
Isotropic polarizability alpha (Bohr^3): 78.99
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.266
Electronic spatial extent r2 (Bohr^2): 1097.1807
Zero-point vibrational energy (Hartree): 0.171432
Internal energy at 0 K (Hartree): -403.194966
Internal energy at 298.15 K (Hartree): -403.186433
Enthalpy at 298.15 K (Hartree): -403.185489
Free energy at 298.15 K (Hartree): -403.227559
Heat capacity at 298.15 K (cal/mol K): 33.9
Atomization energy at 0 K (kcal/mol): -1955.392717571
Atomization energy at 298.15 K (kcal/mol): -1967.8136307171
Atomization enthalpy at 298.15 K (kcal/mol): -1979.07553474
Atomization free energy at 298.15 K (kcal/mol): -1819.596632426