Molecule SMILES: CC1(NC1CO)C1CC1
Rotational constants A, B, C (GHz): 2.84923, 1.00365, 0.89803
Dipole moment mu (Debye): 2.5314
Isotropic polarizability alpha (Bohr^3): 82.2
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.3217
Electronic spatial extent r2 (Bohr^2): 1412.1553
Zero-point vibrational energy (Hartree): 0.193744
Internal energy at 0 K (Hartree): -404.306584
Internal energy at 298.15 K (Hartree): -404.29672
Enthalpy at 298.15 K (Hartree): -404.295775
Free energy at 298.15 K (Hartree): -404.342043
Heat capacity at 298.15 K (cal/mol K): 36.831
Atomization energy at 0 K (kcal/mol): -2025.091397219
Atomization energy at 298.15 K (kcal/mol): -2038.454201374
Atomization enthalpy at 298.15 K (kcal/mol): -2050.901469898
Atomization free energy at 298.15 K (kcal/mol): -1877.722791096