Molecule SMILES: C(C1CO1)C1=NOC=C1
Rotational constants A, B, C (GHz): 5.16077, 0.93927, 0.8313
Dipole moment mu (Debye): 1.9658
Isotropic polarizability alpha (Bohr^3): 70.5
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): -0.0088
HOMO-LUMO gap (Hartree): 0.2535
Electronic spatial extent r2 (Bohr^2): 1328.8494
Zero-point vibrational energy (Hartree): 0.124812
Internal energy at 0 K (Hartree): -437.856047
Internal energy at 298.15 K (Hartree): -437.848397
Enthalpy at 298.15 K (Hartree): -437.847452
Free energy at 298.15 K (Hartree): -437.889435
Heat capacity at 298.15 K (cal/mol K): 27.854
Atomization energy at 0 K (kcal/mol): -1606.727381865
Atomization energy at 298.15 K (kcal/mol): -1616.147546973
Atomization enthalpy at 298.15 K (kcal/mol): -1625.036839467
Atomization free energy at 298.15 K (kcal/mol): -1497.916066247