Molecule SMILES: C1C2CC1N=COCO2
Rotational constants A, B, C (GHz): 2.32263, 2.15273, 1.4106
Dipole moment mu (Debye): 1.3352
Isotropic polarizability alpha (Bohr^3): 71.71
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.2441
Electronic spatial extent r2 (Bohr^2): 943.1574
Zero-point vibrational energy (Hartree): 0.15017
Internal energy at 0 K (Hartree): -439.06004
Internal energy at 298.15 K (Hartree): -439.052914
Enthalpy at 298.15 K (Hartree): -439.05197
Free energy at 298.15 K (Hartree): -439.0914
Heat capacity at 298.15 K (cal/mol K): 28.524
Atomization energy at 0 K (kcal/mol): -1734.3922053881
Atomization energy at 298.15 K (kcal/mol): -1745.9182907
Atomization enthalpy at 298.15 K (kcal/mol): -1755.994202713
Atomization free energy at 298.15 K (kcal/mol): -1610.9373397461