Molecule SMILES: CC1=NC2CC2O1
Rotational constants A, B, C (GHz): 6.54894, 2.46207, 2.07216
Dipole moment mu (Debye): 1.1606
Isotropic polarizability alpha (Bohr^3): 57.46
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.2611
Electronic spatial extent r2 (Bohr^2): 649.4191
Zero-point vibrational energy (Hartree): 0.114403
Internal energy at 0 K (Hartree): -324.582035
Internal energy at 298.15 K (Hartree): -324.576063
Enthalpy at 298.15 K (Hartree): -324.575119
Free energy at 298.15 K (Hartree): -324.611635
Heat capacity at 298.15 K (cal/mol K): 22.616
Atomization energy at 0 K (kcal/mol): -1379.154340416
Atomization energy at 298.15 K (kcal/mol): -1387.849732629
Atomization enthalpy at 298.15 K (kcal/mol): -1395.55491564
Atomization free energy at 298.15 K (kcal/mol): -1286.476281188