Molecule SMILES: CCC1(CN1C)C1CO1
Rotational constants A, B, C (GHz): 2.23048, 1.32246, 1.04802
Dipole moment mu (Debye): 1.7094
Isotropic polarizability alpha (Bohr^3): 82.99
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0815
HOMO-LUMO gap (Hartree): 0.3105
Electronic spatial extent r2 (Bohr^2): 1278.2442
Zero-point vibrational energy (Hartree): 0.192363
Internal energy at 0 K (Hartree): -404.293312
Internal energy at 298.15 K (Hartree): -404.283398
Enthalpy at 298.15 K (Hartree): -404.282454
Free energy at 298.15 K (Hartree): -404.328587
Heat capacity at 298.15 K (cal/mol K): 36.639
Atomization energy at 0 K (kcal/mol): -2016.7630977711
Atomization energy at 298.15 K (kcal/mol): -2030.094526476
Atomization enthalpy at 298.15 K (kcal/mol): -2042.542422509
Atomization free energy at 298.15 K (kcal/mol): -1869.2790299921