Molecule SMILES: COC1C(N)C1C#N
Rotational constants A, B, C (GHz): 2.36089, 2.08589, 1.43415
Dipole moment mu (Debye): 4.5358
Isotropic polarizability alpha (Bohr^3): 66.02
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.2677
Electronic spatial extent r2 (Bohr^2): 924.32
Zero-point vibrational energy (Hartree): 0.129841
Internal energy at 0 K (Hartree): -379.896601
Internal energy at 298.15 K (Hartree): -379.887889
Enthalpy at 298.15 K (Hartree): -379.886945
Free energy at 298.15 K (Hartree): -379.929964
Heat capacity at 298.15 K (cal/mol K): 30.435
Atomization energy at 0 K (kcal/mol): -1523.752494304
Atomization energy at 298.15 K (kcal/mol): -1532.505617345
Atomization enthalpy at 298.15 K (kcal/mol): -1541.396164857
Atomization free energy at 298.15 K (kcal/mol): -1417.315045233