Molecule SMILES: COC1C2CN2C1C#N
Rotational constants A, B, C (GHz): 2.11028, 1.79734, 1.16913
Dipole moment mu (Debye): 3.796
Isotropic polarizability alpha (Bohr^3): 72.65
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.2597
Electronic spatial extent r2 (Bohr^2): 1074.506
Zero-point vibrational energy (Hartree): 0.135831
Internal energy at 0 K (Hartree): -417.955525
Internal energy at 298.15 K (Hartree): -417.947114
Enthalpy at 298.15 K (Hartree): -417.94617
Free energy at 298.15 K (Hartree): -417.988826
Heat capacity at 298.15 K (cal/mol K): 30.609
Atomization energy at 0 K (kcal/mol): -1656.8797836721
Atomization energy at 298.15 K (kcal/mol): -1666.710967175
Atomization enthalpy at 298.15 K (kcal/mol): -1676.193883183
Atomization free energy at 298.15 K (kcal/mol): -1541.2763106381