Molecule SMILES: CC1=NC2CC2CO1
Rotational constants A, B, C (GHz): 4.05781, 1.93776, 1.50878
Dipole moment mu (Debye): 1.6982
Isotropic polarizability alpha (Bohr^3): 69.59
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2522
Electronic spatial extent r2 (Bohr^2): 869.886
Zero-point vibrational energy (Hartree): 0.143597
Internal energy at 0 K (Hartree): -363.871352
Internal energy at 298.15 K (Hartree): -363.864202
Enthalpy at 298.15 K (Hartree): -363.863258
Free energy at 298.15 K (Hartree): -363.902591
Heat capacity at 298.15 K (cal/mol K): 27.293
Atomization energy at 0 K (kcal/mol): -1656.512690907
Atomization energy at 298.15 K (kcal/mol): -1667.135163259
Atomization enthalpy at 298.15 K (kcal/mol): -1676.618706776
Atomization free energy at 298.15 K (kcal/mol): -1542.365038753