Molecule SMILES: CC1CNC=CC(=O)O1
Rotational constants A, B, C (GHz): 2.26066, 1.69382, 1.0904
Dipole moment mu (Debye): 3.6527
Isotropic polarizability alpha (Bohr^3): 74.24
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0442
HOMO-LUMO gap (Hartree): 0.2038
Electronic spatial extent r2 (Bohr^2): 1120.635
Zero-point vibrational energy (Hartree): 0.148566
Internal energy at 0 K (Hartree): -439.109362
Internal energy at 298.15 K (Hartree): -439.101029
Enthalpy at 298.15 K (Hartree): -439.100085
Free energy at 298.15 K (Hartree): -439.142208
Heat capacity at 298.15 K (cal/mol K): 31.555
Atomization energy at 0 K (kcal/mol): -1765.342204286
Atomization energy at 298.15 K (kcal/mol): -1776.1108862351
Atomization enthalpy at 298.15 K (kcal/mol): -1786.186798248
Atomization free energy at 298.15 K (kcal/mol): -1642.819817018