Molecule SMILES: OC1CNCC1(O)C#N
Rotational constants A, B, C (GHz): 2.2455, 1.52751, 1.21266
Dipole moment mu (Debye): 2.6644
Isotropic polarizability alpha (Bohr^3): 68.44
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0023
HOMO-LUMO gap (Hartree): 0.2417
Electronic spatial extent r2 (Bohr^2): 1073.4386
Zero-point vibrational energy (Hartree): 0.136407
Internal energy at 0 K (Hartree): -455.144465
Internal energy at 298.15 K (Hartree): -455.13561
Enthalpy at 298.15 K (Hartree): -455.134666
Free energy at 298.15 K (Hartree): -455.178098
Heat capacity at 298.15 K (cal/mol K): 32.901
Atomization energy at 0 K (kcal/mol): -1638.7654813691
Atomization energy at 298.15 K (kcal/mol): -1648.3174233671
Atomization enthalpy at 298.15 K (kcal/mol): -1657.800339375
Atomization free energy at 298.15 K (kcal/mol): -1523.114317651