Molecule SMILES: C1CC23OC2CN=C3N1
Rotational constants A, B, C (GHz): 3.22661, 1.78922, 1.30161
Dipole moment mu (Debye): 3.3748
Isotropic polarizability alpha (Bohr^3): 73.71
HOMO energy (Hartree): -0.2159
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2439
Electronic spatial extent r2 (Bohr^2): 964.6771
Zero-point vibrational energy (Hartree): 0.138782
Internal energy at 0 K (Hartree): -418.00359
Internal energy at 298.15 K (Hartree): -417.996447
Enthalpy at 298.15 K (Hartree): -417.995503
Free energy at 298.15 K (Hartree): -418.035259
Heat capacity at 298.15 K (cal/mol K): 27.952
Atomization energy at 0 K (kcal/mol): -1687.041003757
Atomization energy at 298.15 K (kcal/mol): -1697.667868672
Atomization enthalpy at 298.15 K (kcal/mol): -1707.15078468
Atomization free energy at 298.15 K (kcal/mol): -1570.413436035