Molecule SMILES: CCC1(O)CC1(N)C#N
Rotational constants A, B, C (GHz): 2.90214, 1.16209, 0.97565
Dipole moment mu (Debye): 3.5862
Isotropic polarizability alpha (Bohr^3): 77.72
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.29
Electronic spatial extent r2 (Bohr^2): 1268.1028
Zero-point vibrational energy (Hartree): 0.157534
Internal energy at 0 K (Hartree): -419.205391
Internal energy at 298.15 K (Hartree): -419.195365
Enthalpy at 298.15 K (Hartree): -419.194421
Free energy at 298.15 K (Hartree): -419.239901
Heat capacity at 298.15 K (cal/mol K): 37.153
Atomization energy at 0 K (kcal/mol): -1813.3303275521
Atomization energy at 298.15 K (kcal/mol): -1823.925189508
Atomization enthalpy at 298.15 K (kcal/mol): -1834.594097526
Atomization free energy at 298.15 K (kcal/mol): -1685.114551127