Molecule SMILES: CC12CC3C1C(=O)CN23
Rotational constants A, B, C (GHz): 2.91868, 1.59865, 1.44641
Dipole moment mu (Debye): 2.4242
Isotropic polarizability alpha (Bohr^3): 76.12
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): -0.0167
HOMO-LUMO gap (Hartree): 0.2041
Electronic spatial extent r2 (Bohr^2): 979.8205
Zero-point vibrational energy (Hartree): 0.148335
Internal energy at 0 K (Hartree): -401.914881
Internal energy at 298.15 K (Hartree): -401.907558
Enthalpy at 298.15 K (Hartree): -401.906614
Free energy at 298.15 K (Hartree): -401.946395
Heat capacity at 298.15 K (cal/mol K): 29.418
Atomization energy at 0 K (kcal/mol): -1779.97947922
Atomization energy at 298.15 K (kcal/mol): -1791.3825727681
Atomization enthalpy at 298.15 K (kcal/mol): -1801.458484781
Atomization free energy at 298.15 K (kcal/mol): -1656.8772736361