Molecule SMILES: OC1C2CC3N2C13C#N
Rotational constants A, B, C (GHz): 2.90181, 1.60418, 1.23946
Dipole moment mu (Debye): 3.774
Isotropic polarizability alpha (Bohr^3): 70.33
HOMO energy (Hartree): -0.2763
LUMO energy (Hartree): -0.0052
HOMO-LUMO gap (Hartree): 0.2711
Electronic spatial extent r2 (Bohr^2): 989.1647
Zero-point vibrational energy (Hartree): 0.113706
Internal energy at 0 K (Hartree): -416.75723
Internal energy at 298.15 K (Hartree): -416.749925
Enthalpy at 298.15 K (Hartree): -416.748981
Free energy at 298.15 K (Hartree): -416.788934
Heat capacity at 298.15 K (cal/mol K): 27.96
Atomization energy at 0 K (kcal/mol): -1532.790506431
Atomization energy at 298.15 K (kcal/mol): -1541.5386094001
Atomization enthalpy at 298.15 K (kcal/mol): -1549.835533398
Atomization free energy at 298.15 K (kcal/mol): -1429.555863296