Molecule SMILES: N1C2C3C1C1N=C3OC21
Rotational constants A, B, C (GHz): 3.48307, 2.31334, 1.92688
Dipole moment mu (Debye): 3.8108
Isotropic polarizability alpha (Bohr^3): 66.96
HOMO energy (Hartree): -0.2011
LUMO energy (Hartree): -0.0645
HOMO-LUMO gap (Hartree): 0.1366
Electronic spatial extent r2 (Bohr^2): 735.8251
Zero-point vibrational energy (Hartree): 0.113578
Internal energy at 0 K (Hartree): -416.635542
Internal energy at 298.15 K (Hartree): -416.629887
Enthalpy at 298.15 K (Hartree): -416.628943
Free energy at 298.15 K (Hartree): -416.665002
Heat capacity at 298.15 K (cal/mol K): 24.891
Atomization energy at 0 K (kcal/mol): -1456.430191239
Atomization energy at 298.15 K (kcal/mol): -1466.213684058
Atomization enthalpy at 298.15 K (kcal/mol): -1474.510608056
Atomization free energy at 298.15 K (kcal/mol): -1351.787417908