Molecule SMILES: c1c(noc1N)C2CC2
Rotational constants A, B, C (GHz): 4.54247, 0.99952, 0.87671
Dipole moment mu (Debye): 3.5829
Isotropic polarizability alpha (Bohr^3): 76.83
HOMO energy (Hartree): -0.213
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2323
Electronic spatial extent r2 (Bohr^2): 1318.6992
Zero-point vibrational energy (Hartree): 0.137049
Internal energy at 0 K (Hartree): -417.995355
Internal energy at 298.15 K (Hartree): -417.987282
Enthalpy at 298.15 K (Hartree): -417.986338
Free energy at 298.15 K (Hartree): -418.028261
Heat capacity at 298.15 K (cal/mol K): 30.86
Atomization energy at 0 K (kcal/mol): -1681.873467142
Atomization energy at 298.15 K (kcal/mol): -1691.916748687
Atomization enthalpy at 298.15 K (kcal/mol): -1701.399664695
Atomization free energy at 298.15 K (kcal/mol): -1566.022128053