Molecule SMILES: NC1=C(C=CN1)C1CO1
Rotational constants A, B, C (GHz): 3.03019, 1.27598, 0.95954
Dipole moment mu (Debye): 2.6243
Isotropic polarizability alpha (Bohr^3): 76.27
HOMO energy (Hartree): -0.1992
LUMO energy (Hartree): 0.0413
HOMO-LUMO gap (Hartree): 0.2405
Electronic spatial extent r2 (Bohr^2): 1203.9694
Zero-point vibrational energy (Hartree): 0.137233
Internal energy at 0 K (Hartree): -418.011771
Internal energy at 298.15 K (Hartree): -418.00329
Enthalpy at 298.15 K (Hartree): -418.002346
Free energy at 298.15 K (Hartree): -418.045744
Heat capacity at 298.15 K (cal/mol K): 31.229
Atomization energy at 0 K (kcal/mol): -1692.174654886
Atomization energy at 298.15 K (kcal/mol): -1701.961912759
Atomization enthalpy at 298.15 K (kcal/mol): -1711.444828767
Atomization free energy at 298.15 K (kcal/mol): -1576.9928679