Molecule SMILES: OCC1NC2CC12C#N
Rotational constants A, B, C (GHz): 2.86286, 1.17913, 0.97062
Dipole moment mu (Debye): 3.7184
Isotropic polarizability alpha (Bohr^3): 74.2
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.2578
Electronic spatial extent r2 (Bohr^2): 1217.3405
Zero-point vibrational energy (Hartree): 0.137082
Internal energy at 0 K (Hartree): -417.967098
Internal energy at 298.15 K (Hartree): -417.958821
Enthalpy at 298.15 K (Hartree): -417.957877
Free energy at 298.15 K (Hartree): -418.000272
Heat capacity at 298.15 K (cal/mol K): 31.125
Atomization energy at 0 K (kcal/mol): -1664.1419453291
Atomization energy at 298.15 K (kcal/mol): -1674.0572150381
Atomization enthalpy at 298.15 K (kcal/mol): -1683.540131046
Atomization free energy at 298.15 K (kcal/mol): -1548.458778652