Molecule SMILES: OC12C3C1C1N=C2NC31
Rotational constants A, B, C (GHz): 3.01582, 1.99289, 1.95911
Dipole moment mu (Debye): 3.1397
Isotropic polarizability alpha (Bohr^3): 67.17
HOMO energy (Hartree): -0.1913
LUMO energy (Hartree): -0.0775
HOMO-LUMO gap (Hartree): 0.1138
Electronic spatial extent r2 (Bohr^2): 787.1401
Zero-point vibrational energy (Hartree): 0.111621
Internal energy at 0 K (Hartree): -416.614885
Internal energy at 298.15 K (Hartree): -416.608281
Enthalpy at 298.15 K (Hartree): -416.607337
Free energy at 298.15 K (Hartree): -416.645319
Heat capacity at 298.15 K (cal/mol K): 27.483
Atomization energy at 0 K (kcal/mol): -1443.4677378261
Atomization energy at 298.15 K (kcal/mol): -1452.655724604
Atomization enthalpy at 298.15 K (kcal/mol): -1460.952648602
Atomization free energy at 298.15 K (kcal/mol): -1339.436158261