Molecule SMILES: CN=c1cnocn1
Rotational constants A, B, C (GHz): 5.40908, 1.6109, 1.25079
Dipole moment mu (Debye): 1.1657
Isotropic polarizability alpha (Bohr^3): 66.94
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): -0.0602
HOMO-LUMO gap (Hartree): 0.1952
Electronic spatial extent r2 (Bohr^2): 908.5936
Zero-point vibrational energy (Hartree): 0.095797
Internal energy at 0 K (Hartree): -394.753027
Internal energy at 298.15 K (Hartree): -394.746096
Enthalpy at 298.15 K (Hartree): -394.745152
Free energy at 298.15 K (Hartree): -394.78468
Heat capacity at 298.15 K (cal/mol K): 24.49
Atomization energy at 0 K (kcal/mol): -1285.396965708
Atomization energy at 298.15 K (kcal/mol): -1292.601396537
Atomization enthalpy at 298.15 K (kcal/mol): -1299.712956034
Atomization free energy at 298.15 K (kcal/mol): -1197.634811986