Molecule SMILES: CC1OC1C1=CN=CN1
Rotational constants A, B, C (GHz): 3.82938, 1.07589, 1.03403
Dipole moment mu (Debye): 4.4493
Isotropic polarizability alpha (Bohr^3): 75.57
HOMO energy (Hartree): -0.2201
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2394
Electronic spatial extent r2 (Bohr^2): 1206.6414
Zero-point vibrational energy (Hartree): 0.137336
Internal energy at 0 K (Hartree): -418.025865
Internal energy at 298.15 K (Hartree): -418.017878
Enthalpy at 298.15 K (Hartree): -418.016934
Free energy at 298.15 K (Hartree): -418.059039
Heat capacity at 298.15 K (cal/mol K): 29.671
Atomization energy at 0 K (kcal/mol): -1701.0187667321
Atomization energy at 298.15 K (kcal/mol): -1711.116014051
Atomization enthalpy at 298.15 K (kcal/mol): -1720.598930059
Atomization free energy at 298.15 K (kcal/mol): -1585.3356000551