Molecule SMILES: CCC1(O)CNC1C#N
Rotational constants A, B, C (GHz): 2.23306, 1.30137, 1.08996
Dipole moment mu (Debye): 3.427
Isotropic polarizability alpha (Bohr^3): 76.08
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.2666
Electronic spatial extent r2 (Bohr^2): 1211.1091
Zero-point vibrational energy (Hartree): 0.158568
Internal energy at 0 K (Hartree): -419.198912
Internal energy at 298.15 K (Hartree): -419.18948
Enthalpy at 298.15 K (Hartree): -419.188536
Free energy at 298.15 K (Hartree): -419.232984
Heat capacity at 298.15 K (cal/mol K): 34.932
Atomization energy at 0 K (kcal/mol): -1809.264696741
Atomization energy at 298.15 K (kcal/mol): -1820.232299043
Atomization enthalpy at 298.15 K (kcal/mol): -1830.901207061
Atomization free energy at 298.15 K (kcal/mol): -1680.774071374