Molecule SMILES: CC1CNC2=C1C=CO2
Rotational constants A, B, C (GHz): 3.04934, 1.56656, 1.08325
Dipole moment mu (Debye): 1.4588
Isotropic polarizability alpha (Bohr^3): 78.51
HOMO energy (Hartree): -0.1761
LUMO energy (Hartree): 0.0364
HOMO-LUMO gap (Hartree): 0.2124
Electronic spatial extent r2 (Bohr^2): 1104.4757
Zero-point vibrational energy (Hartree): 0.150335
Internal energy at 0 K (Hartree): -401.968601
Internal energy at 298.15 K (Hartree): -401.961017
Enthalpy at 298.15 K (Hartree): -401.960073
Free energy at 298.15 K (Hartree): -402.000627
Heat capacity at 298.15 K (cal/mol K): 29.686
Atomization energy at 0 K (kcal/mol): -1813.6892627
Atomization energy at 298.15 K (kcal/mol): -1824.9285763991
Atomization enthalpy at 298.15 K (kcal/mol): -1835.004488412
Atomization free energy at 298.15 K (kcal/mol): -1690.908341724