Molecule SMILES: CCC1C(CO)C2CN12
Rotational constants A, B, C (GHz): 1.98776, 1.46496, 0.97559
Dipole moment mu (Debye): 2.5588
Isotropic polarizability alpha (Bohr^3): 81.45
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0691
HOMO-LUMO gap (Hartree): 0.2956
Electronic spatial extent r2 (Bohr^2): 1295.088
Zero-point vibrational energy (Hartree): 0.19412
Internal energy at 0 K (Hartree): -404.29587
Internal energy at 298.15 K (Hartree): -404.286345
Enthalpy at 298.15 K (Hartree): -404.2854
Free energy at 298.15 K (Hartree): -404.330345
Heat capacity at 298.15 K (cal/mol K): 35.68
Atomization energy at 0 K (kcal/mol): -2018.368265793
Atomization energy at 298.15 K (kcal/mol): -2031.9437954991
Atomization enthalpy at 298.15 K (kcal/mol): -2044.391064023
Atomization free energy at 298.15 K (kcal/mol): -1870.3821908141