Molecule SMILES: CC12CC1C(=O)C1NC21
Rotational constants A, B, C (GHz): 2.61195, 1.65495, 1.30969
Dipole moment mu (Debye): 3.697
Isotropic polarizability alpha (Bohr^3): 75.83
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.2033
Electronic spatial extent r2 (Bohr^2): 1025.3229
Zero-point vibrational energy (Hartree): 0.148634
Internal energy at 0 K (Hartree): -401.934997
Internal energy at 298.15 K (Hartree): -401.927399
Enthalpy at 298.15 K (Hartree): -401.926454
Free energy at 298.15 K (Hartree): -401.966744
Heat capacity at 298.15 K (cal/mol K): 30.414
Atomization energy at 0 K (kcal/mol): -1792.6024502641
Atomization energy at 298.15 K (kcal/mol): -1803.832978837
Atomization enthalpy at 298.15 K (kcal/mol): -1813.908263341
Atomization free energy at 298.15 K (kcal/mol): -1669.6464542771