Molecule SMILES: CCC1(CO)CC2CN12
Rotational constants A, B, C (GHz): 2.19201, 1.54632, 1.11391
Dipole moment mu (Debye): 0.6541
Isotropic polarizability alpha (Bohr^3): 81.21
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0706
HOMO-LUMO gap (Hartree): 0.2996
Electronic spatial extent r2 (Bohr^2): 1190.2996
Zero-point vibrational energy (Hartree): 0.193686
Internal energy at 0 K (Hartree): -404.298941
Internal energy at 298.15 K (Hartree): -404.289454
Enthalpy at 298.15 K (Hartree): -404.28851
Free energy at 298.15 K (Hartree): -404.333074
Heat capacity at 298.15 K (cal/mol K): 36.113
Atomization energy at 0 K (kcal/mol): -2020.2953459321
Atomization energy at 298.15 K (kcal/mol): -2033.89472098
Atomization enthalpy at 298.15 K (kcal/mol): -2046.342617013
Atomization free energy at 298.15 K (kcal/mol): -1872.094662875