Molecule SMILES: CCC1CN2CC12CO
Rotational constants A, B, C (GHz): 3.33632, 1.00154, 0.89545
Dipole moment mu (Debye): 2.5909
Isotropic polarizability alpha (Bohr^3): 81.66
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.072
HOMO-LUMO gap (Hartree): 0.3081
Electronic spatial extent r2 (Bohr^2): 1405.5657
Zero-point vibrational energy (Hartree): 0.194398
Internal energy at 0 K (Hartree): -404.304694
Internal energy at 298.15 K (Hartree): -404.295356
Enthalpy at 298.15 K (Hartree): -404.294412
Free energy at 298.15 K (Hartree): -404.338884
Heat capacity at 298.15 K (cal/mol K): 35.413
Atomization energy at 0 K (kcal/mol): -2023.905405209
Atomization energy at 298.15 K (kcal/mol): -2037.5982790981
Atomization enthalpy at 298.15 K (kcal/mol): -2050.046175131
Atomization free energy at 298.15 K (kcal/mol): -1875.740490165