Molecule SMILES: c1noc(=NC2CC2)o1
Rotational constants A, B, C (GHz): 4.62162, 1.14079, 0.98673
Dipole moment mu (Debye): 1.119
Isotropic polarizability alpha (Bohr^3): 69.09
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): -0.0165
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 1164.4635
Zero-point vibrational energy (Hartree): 0.112782
Internal energy at 0 K (Hartree): -453.900446
Internal energy at 298.15 K (Hartree): -453.892989
Enthalpy at 298.15 K (Hartree): -453.892045
Free energy at 298.15 K (Hartree): -453.933092
Heat capacity at 298.15 K (cal/mol K): 27.555
Atomization energy at 0 K (kcal/mol): -1485.983982612
Atomization energy at 298.15 K (kcal/mol): -1494.636076704
Atomization enthalpy at 298.15 K (kcal/mol): -1502.933000702
Atomization free energy at 298.15 K (kcal/mol): -1383.084429283