Molecule SMILES: N#CCC(C#N)C1CO1
Rotational constants A, B, C (GHz): 2.26827, 1.20849, 0.85933
Dipole moment mu (Debye): 4.8624
Isotropic polarizability alpha (Bohr^3): 69.44
HOMO energy (Hartree): -0.3072
LUMO energy (Hartree): 0.001
HOMO-LUMO gap (Hartree): 0.3082
Electronic spatial extent r2 (Bohr^2): 1285.1345
Zero-point vibrational energy (Hartree): 0.111957
Internal energy at 0 K (Hartree): -416.803532
Internal energy at 298.15 K (Hartree): -416.794771
Enthalpy at 298.15 K (Hartree): -416.793827
Free energy at 298.15 K (Hartree): -416.838104
Heat capacity at 298.15 K (cal/mol K): 30.342
Atomization energy at 0 K (kcal/mol): -1561.845428149
Atomization energy at 298.15 K (kcal/mol): -1569.6798780141
Atomization enthalpy at 298.15 K (kcal/mol): -1577.976802012
Atomization free energy at 298.15 K (kcal/mol): -1460.410480826