Molecule SMILES: NC1CCOC1C#N
Rotational constants A, B, C (GHz): 2.64223, 2.15627, 1.48709
Dipole moment mu (Debye): 3.213
Isotropic polarizability alpha (Bohr^3): 63.76
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0145
HOMO-LUMO gap (Hartree): 0.2669
Electronic spatial extent r2 (Bohr^2): 875.5344
Zero-point vibrational energy (Hartree): 0.132346
Internal energy at 0 K (Hartree): -379.928942
Internal energy at 298.15 K (Hartree): -379.921202
Enthalpy at 298.15 K (Hartree): -379.920258
Free energy at 298.15 K (Hartree): -379.961395
Heat capacity at 298.15 K (cal/mol K): 28.046
Atomization energy at 0 K (kcal/mol): -1544.046762873
Atomization energy at 298.15 K (kcal/mol): -1553.409824662
Atomization enthalpy at 298.15 K (kcal/mol): -1562.300372174
Atomization free energy at 298.15 K (kcal/mol): -1437.038280612