Molecule SMILES: CC12NC1CC(O)C=C2
Rotational constants A, B, C (GHz): 3.34159, 1.22853, 1.03796
Dipole moment mu (Debye): 1.9163
Isotropic polarizability alpha (Bohr^3): 80.54
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0077
HOMO-LUMO gap (Hartree): 0.2454
Electronic spatial extent r2 (Bohr^2): 1206.8944
Zero-point vibrational energy (Hartree): 0.171881
Internal energy at 0 K (Hartree): -403.135157
Internal energy at 298.15 K (Hartree): -403.126678
Enthalpy at 298.15 K (Hartree): -403.125734
Free energy at 298.15 K (Hartree): -403.167884
Heat capacity at 298.15 K (cal/mol K): 33.572
Atomization energy at 0 K (kcal/mol): -1917.86203179
Atomization energy at 298.15 K (kcal/mol): -1930.3168304221
Atomization enthalpy at 298.15 K (kcal/mol): -1941.578734445
Atomization free energy at 298.15 K (kcal/mol): -1782.1500328511