Molecule SMILES: N#CC1COCCO1
Rotational constants A, B, C (GHz): 4.69631, 1.50531, 1.2129
Dipole moment mu (Debye): 3.9686
Isotropic polarizability alpha (Bohr^3): 62.17
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): 0.0073
HOMO-LUMO gap (Hartree): 0.2688
Electronic spatial extent r2 (Bohr^2): 948.8248
Zero-point vibrational energy (Hartree): 0.120375
Internal energy at 0 K (Hartree): -399.799461
Internal energy at 298.15 K (Hartree): -399.79252
Enthalpy at 298.15 K (Hartree): -399.791576
Free energy at 298.15 K (Hartree): -399.830704
Heat capacity at 298.15 K (cal/mol K): 25.774
Atomization energy at 0 K (kcal/mol): -1475.067208539
Atomization energy at 298.15 K (kcal/mol): -1484.043097275
Atomization enthalpy at 298.15 K (kcal/mol): -1492.340648782
Atomization free energy at 298.15 K (kcal/mol): -1374.037004521