Molecule SMILES: CCC1OC1C(N)C#N
Rotational constants A, B, C (GHz): 2.61141, 1.13635, 0.89293
Dipole moment mu (Debye): 3.0411
Isotropic polarizability alpha (Bohr^3): 76.21
HOMO energy (Hartree): -0.2741
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.2953
Electronic spatial extent r2 (Bohr^2): 1353.1563
Zero-point vibrational energy (Hartree): 0.158293
Internal energy at 0 K (Hartree): -419.191491
Internal energy at 298.15 K (Hartree): -419.181533
Enthalpy at 298.15 K (Hartree): -419.180589
Free energy at 298.15 K (Hartree): -419.227574
Heat capacity at 298.15 K (cal/mol K): 35.243
Atomization energy at 0 K (kcal/mol): -1804.6079524521
Atomization energy at 298.15 K (kcal/mol): -1815.24548502
Atomization enthalpy at 298.15 K (kcal/mol): -1825.914393038
Atomization free energy at 298.15 K (kcal/mol): -1677.379247684