Molecule SMILES: CC1OCC2=NOC=C12
Rotational constants A, B, C (GHz): 3.18006, 1.55769, 1.10423
Dipole moment mu (Debye): 2.5612
Isotropic polarizability alpha (Bohr^3): 70.4
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.2366
Electronic spatial extent r2 (Bohr^2): 1056.0775
Zero-point vibrational energy (Hartree): 0.125547
Internal energy at 0 K (Hartree): -437.872446
Internal energy at 298.15 K (Hartree): -437.865105
Enthalpy at 298.15 K (Hartree): -437.86416
Free energy at 298.15 K (Hartree): -437.904647
Heat capacity at 298.15 K (cal/mol K): 27.602
Atomization energy at 0 K (kcal/mol): -1617.0179019561
Atomization energy at 298.15 K (kcal/mol): -1626.6319673451
Atomization enthalpy at 298.15 K (kcal/mol): -1635.5212598391
Atomization free energy at 298.15 K (kcal/mol): -1507.461733155