Molecule SMILES: CC1OCC(N)C1C#N
Rotational constants A, B, C (GHz): 2.14224, 1.6477, 1.13416
Dipole moment mu (Debye): 3.6543
Isotropic polarizability alpha (Bohr^3): 75.06
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.277
Electronic spatial extent r2 (Bohr^2): 1131.9117
Zero-point vibrational energy (Hartree): 0.160087
Internal energy at 0 K (Hartree): -419.222811
Internal energy at 298.15 K (Hartree): -419.213617
Enthalpy at 298.15 K (Hartree): -419.212672
Free energy at 298.15 K (Hartree): -419.256902
Heat capacity at 298.15 K (cal/mol K): 33.711
Atomization energy at 0 K (kcal/mol): -1824.261534332
Atomization energy at 298.15 K (kcal/mol): -1835.378483776
Atomization enthalpy at 298.15 K (kcal/mol): -1846.046764285
Atomization free energy at 298.15 K (kcal/mol): -1695.782831636