Molecule SMILES: OC1CC2CC1N=CO2
Rotational constants A, B, C (GHz): 2.5982, 1.80454, 1.58779
Dipole moment mu (Debye): 3.383
Isotropic polarizability alpha (Bohr^3): 70.36
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.2671
Electronic spatial extent r2 (Bohr^2): 924.2698
Zero-point vibrational energy (Hartree): 0.150862
Internal energy at 0 K (Hartree): -439.101544
Internal energy at 298.15 K (Hartree): -439.094423
Enthalpy at 298.15 K (Hartree): -439.093479
Free energy at 298.15 K (Hartree): -439.13297
Heat capacity at 298.15 K (cal/mol K): 28.684
Atomization energy at 0 K (kcal/mol): -1760.4363389241
Atomization energy at 298.15 K (kcal/mol): -1771.965561781
Atomization enthalpy at 298.15 K (kcal/mol): -1782.041473794
Atomization free energy at 298.15 K (kcal/mol): -1637.0228888761