Molecule SMILES: NC1=C(OC=N1)C1CO1
Rotational constants A, B, C (GHz): 3.19313, 1.32043, 0.99386
Dipole moment mu (Debye): 0.8774
Isotropic polarizability alpha (Bohr^3): 70.02
HOMO energy (Hartree): -0.2076
LUMO energy (Hartree): -0.0056
HOMO-LUMO gap (Hartree): 0.202
Electronic spatial extent r2 (Bohr^2): 1142.5273
Zero-point vibrational energy (Hartree): 0.113789
Internal energy at 0 K (Hartree): -453.945809
Internal energy at 298.15 K (Hartree): -453.938
Enthalpy at 298.15 K (Hartree): -453.937055
Free energy at 298.15 K (Hartree): -453.97878
Heat capacity at 298.15 K (cal/mol K): 28.593
Atomization energy at 0 K (kcal/mol): -1514.449673379
Atomization energy at 298.15 K (kcal/mol): -1522.880884303
Atomization enthalpy at 298.15 K (kcal/mol): -1531.177180792
Atomization free energy at 298.15 K (kcal/mol): -1411.754060475