Molecule SMILES: COC1(C#N)C2CNC12
Rotational constants A, B, C (GHz): 2.62036, 1.53966, 1.1706
Dipole moment mu (Debye): 4.1503
Isotropic polarizability alpha (Bohr^3): 73.45
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0137
HOMO-LUMO gap (Hartree): 0.2481
Electronic spatial extent r2 (Bohr^2): 1074.2473
Zero-point vibrational energy (Hartree): 0.135814
Internal energy at 0 K (Hartree): -417.949075
Internal energy at 298.15 K (Hartree): -417.940633
Enthalpy at 298.15 K (Hartree): -417.939689
Free energy at 298.15 K (Hartree): -417.982126
Heat capacity at 298.15 K (cal/mol K): 31.208
Atomization energy at 0 K (kcal/mol): -1652.832350622
Atomization energy at 298.15 K (kcal/mol): -1662.644081346
Atomization enthalpy at 298.15 K (kcal/mol): -1672.126997354
Atomization free energy at 298.15 K (kcal/mol): -1537.072000338