Molecule SMILES: CC1C2C3CC(=O)N1C23
Rotational constants A, B, C (GHz): 2.43565, 2.072, 1.53332
Dipole moment mu (Debye): 3.8427
Isotropic polarizability alpha (Bohr^3): 74.09
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.009
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 924.4683
Zero-point vibrational energy (Hartree): 0.148857
Internal energy at 0 K (Hartree): -401.931638
Internal energy at 298.15 K (Hartree): -401.924377
Enthalpy at 298.15 K (Hartree): -401.923433
Free energy at 298.15 K (Hartree): -401.963103
Heat capacity at 298.15 K (cal/mol K): 29.128
Atomization energy at 0 K (kcal/mol): -1790.4946475331
Atomization energy at 298.15 K (kcal/mol): -1801.9366466391
Atomization enthalpy at 298.15 K (kcal/mol): -1812.012558652
Atomization free energy at 298.15 K (kcal/mol): -1667.3616940081