Molecule SMILES: NCC1(OCC=C1)C#N
Rotational constants A, B, C (GHz): 2.31166, 1.51706, 1.2142
Dipole moment mu (Debye): 5.3946
Isotropic polarizability alpha (Bohr^3): 74.27
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.0125
HOMO-LUMO gap (Hartree): 0.2327
Electronic spatial extent r2 (Bohr^2): 1091.9245
Zero-point vibrational energy (Hartree): 0.136187
Internal energy at 0 K (Hartree): -418.007711
Internal energy at 298.15 K (Hartree): -417.998976
Enthalpy at 298.15 K (Hartree): -417.998032
Free energy at 298.15 K (Hartree): -418.041297
Heat capacity at 298.15 K (cal/mol K): 31.965
Atomization energy at 0 K (kcal/mol): -1689.626968346
Atomization energy at 298.15 K (kcal/mol): -1699.254838933
Atomization enthalpy at 298.15 K (kcal/mol): -1708.737754941
Atomization free energy at 298.15 K (kcal/mol): -1574.202335377