Molecule SMILES: NC1=CNC=C1C1CO1
Rotational constants A, B, C (GHz): 2.94592, 1.31122, 0.96438
Dipole moment mu (Debye): 2.3202
Isotropic polarizability alpha (Bohr^3): 76.09
HOMO energy (Hartree): -0.182
LUMO energy (Hartree): 0.0441
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 1196.0576
Zero-point vibrational energy (Hartree): 0.137248
Internal energy at 0 K (Hartree): -418.007975
Internal energy at 298.15 K (Hartree): -417.999517
Enthalpy at 298.15 K (Hartree): -417.998572
Free energy at 298.15 K (Hartree): -418.041451
Heat capacity at 298.15 K (cal/mol K): 31.612
Atomization energy at 0 K (kcal/mol): -1689.792630722
Atomization energy at 298.15 K (kcal/mol): -1699.5943213021
Atomization enthalpy at 298.15 K (kcal/mol): -1709.076609801
Atomization free energy at 298.15 K (kcal/mol): -1574.298971763