Molecule SMILES: CC1OC2CNC1CO2
Rotational constants A, B, C (GHz): 2.56017, 1.68642, 1.65867
Dipole moment mu (Debye): 2.0277
Isotropic polarizability alpha (Bohr^3): 73.26
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): 0.0671
HOMO-LUMO gap (Hartree): 0.2888
Electronic spatial extent r2 (Bohr^2): 967.4318
Zero-point vibrational energy (Hartree): 0.174223
Internal energy at 0 K (Hartree): -440.286561
Internal energy at 298.15 K (Hartree): -440.278962
Enthalpy at 298.15 K (Hartree): -440.278017
Free energy at 298.15 K (Hartree): -440.318494
Heat capacity at 298.15 K (cal/mol K): 30.372
Atomization energy at 0 K (kcal/mol): -1876.1935516631
Atomization energy at 298.15 K (kcal/mol): -1889.199930706
Atomization enthalpy at 298.15 K (kcal/mol): -1900.46120722
Atomization free energy at 298.15 K (kcal/mol): -1739.7272869061