Molecule SMILES: CC1(CO1)C1=CN=CN1
Rotational constants A, B, C (GHz): 3.6918, 1.26899, 1.0369
Dipole moment mu (Debye): 2.6727
Isotropic polarizability alpha (Bohr^3): 74.52
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.2419
Electronic spatial extent r2 (Bohr^2): 1144.2293
Zero-point vibrational energy (Hartree): 0.137189
Internal energy at 0 K (Hartree): -418.029388
Internal energy at 298.15 K (Hartree): -418.021445
Enthalpy at 298.15 K (Hartree): -418.0205
Free energy at 298.15 K (Hartree): -418.062182
Heat capacity at 298.15 K (cal/mol K): 29.953
Atomization energy at 0 K (kcal/mol): -1703.2294809391
Atomization energy at 298.15 K (kcal/mol): -1713.3543386541
Atomization enthalpy at 298.15 K (kcal/mol): -1722.836627153
Atomization free energy at 298.15 K (kcal/mol): -1587.307860842