Molecule SMILES: OC1CCNC1C#N
Rotational constants A, B, C (GHz): 3.56621, 1.801, 1.40362
Dipole moment mu (Debye): 4.4936
Isotropic polarizability alpha (Bohr^3): 64.33
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2683
Electronic spatial extent r2 (Bohr^2): 889.8251
Zero-point vibrational energy (Hartree): 0.132379
Internal energy at 0 K (Hartree): -379.929076
Internal energy at 298.15 K (Hartree): -379.921474
Enthalpy at 298.15 K (Hartree): -379.92053
Free energy at 298.15 K (Hartree): -379.961343
Heat capacity at 298.15 K (cal/mol K): 28.067
Atomization energy at 0 K (kcal/mol): -1544.130849079
Atomization energy at 298.15 K (kcal/mol): -1553.58050711
Atomization enthalpy at 298.15 K (kcal/mol): -1562.471054622
Atomization free energy at 298.15 K (kcal/mol): -1437.005650144