Molecule SMILES: C1CNC=CC(=O)OC1
Rotational constants A, B, C (GHz): 2.79184, 1.48685, 1.101
Dipole moment mu (Debye): 4.6894
Isotropic polarizability alpha (Bohr^3): 75.68
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): -0.0354
HOMO-LUMO gap (Hartree): 0.1946
Electronic spatial extent r2 (Bohr^2): 1104.7845
Zero-point vibrational energy (Hartree): 0.149938
Internal energy at 0 K (Hartree): -439.105266
Internal energy at 298.15 K (Hartree): -439.097409
Enthalpy at 298.15 K (Hartree): -439.096464
Free energy at 298.15 K (Hartree): -439.137643
Heat capacity at 298.15 K (cal/mol K): 30.407
Atomization energy at 0 K (kcal/mol): -1762.771927422
Atomization energy at 298.15 K (kcal/mol): -1773.8393036551
Atomization enthalpy at 298.15 K (kcal/mol): -1783.914588159
Atomization free energy at 298.15 K (kcal/mol): -1639.9552384331