Molecule SMILES: CCn1cnc(n1)CO
Rotational constants A, B, C (GHz): 4.88176, 0.89428, 0.7989
Dipole moment mu (Debye): 4.6942
Isotropic polarizability alpha (Bohr^3): 74.66
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2569
Electronic spatial extent r2 (Bohr^2): 1447.5674
Zero-point vibrational energy (Hartree): 0.148927
Internal energy at 0 K (Hartree): -435.293953
Internal energy at 298.15 K (Hartree): -435.284973
Enthalpy at 298.15 K (Hartree): -435.284029
Free energy at 298.15 K (Hartree): -435.328968
Heat capacity at 298.15 K (cal/mol K): 31.674
Atomization energy at 0 K (kcal/mol): -1720.299608266
Atomization energy at 298.15 K (kcal/mol): -1730.661664383
Atomization enthalpy at 298.15 K (kcal/mol): -1740.737576396
Atomization free energy at 298.15 K (kcal/mol): -1598.778097853