Molecule SMILES: CCC1CC2NC12CO
Rotational constants A, B, C (GHz): 2.17813, 1.31262, 0.9577
Dipole moment mu (Debye): 1.6222
Isotropic polarizability alpha (Bohr^3): 82.36
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0636
HOMO-LUMO gap (Hartree): 0.2941
Electronic spatial extent r2 (Bohr^2): 1329.6268
Zero-point vibrational energy (Hartree): 0.193986
Internal energy at 0 K (Hartree): -404.304086
Internal energy at 298.15 K (Hartree): -404.294489
Enthalpy at 298.15 K (Hartree): -404.293544
Free energy at 298.15 K (Hartree): -404.338649
Heat capacity at 298.15 K (cal/mol K): 36.071
Atomization energy at 0 K (kcal/mol): -2023.523879737
Atomization energy at 298.15 K (kcal/mol): -2037.0542287951
Atomization enthalpy at 298.15 K (kcal/mol): -2049.501497319
Atomization free energy at 298.15 K (kcal/mol): -1875.59302555