Molecule SMILES: CCC1OC1C#N
Rotational constants A, B, C (GHz): 5.19738, 1.72203, 1.44657
Dipole moment mu (Debye): 3.7059
Isotropic polarizability alpha (Bohr^3): 58.51
HOMO energy (Hartree): -0.2968
LUMO energy (Hartree): -0.0028
HOMO-LUMO gap (Hartree): 0.2941
Electronic spatial extent r2 (Bohr^2): 842.0586
Zero-point vibrational energy (Hartree): 0.112511
Internal energy at 0 K (Hartree): -324.570042
Internal energy at 298.15 K (Hartree): -324.562758
Enthalpy at 298.15 K (Hartree): -324.561814
Free energy at 298.15 K (Hartree): -324.601728
Heat capacity at 298.15 K (cal/mol K): 25.356
Atomization energy at 0 K (kcal/mol): -1371.628624979
Atomization energy at 298.15 K (kcal/mol): -1379.500725384
Atomization enthalpy at 298.15 K (kcal/mol): -1387.205908395
Atomization free energy at 298.15 K (kcal/mol): -1280.259549525