Molecule SMILES: CC12C3CC1C(=O)N2C3
Rotational constants A, B, C (GHz): 2.59065, 1.72707, 1.63833
Dipole moment mu (Debye): 4.153
Isotropic polarizability alpha (Bohr^3): 75.36
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): -0.0045
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 944.0606
Zero-point vibrational energy (Hartree): 0.148787
Internal energy at 0 K (Hartree): -401.927229
Internal energy at 298.15 K (Hartree): -401.919895
Enthalpy at 298.15 K (Hartree): -401.918951
Free energy at 298.15 K (Hartree): -401.958667
Heat capacity at 298.15 K (cal/mol K): 29.222
Atomization energy at 0 K (kcal/mol): -1787.7279603521
Atomization energy at 298.15 K (kcal/mol): -1799.1241513011
Atomization enthalpy at 298.15 K (kcal/mol): -1809.200063314
Atomization free energy at 298.15 K (kcal/mol): -1664.5780640841