Molecule SMILES: N#CCC1OC2CCC12
Rotational constants A, B, C (GHz): 4.16427, 1.00084, 0.93769
Dipole moment mu (Debye): 5.5421
Isotropic polarizability alpha (Bohr^3): 75.92
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.2923
Electronic spatial extent r2 (Bohr^2): 1275.8889
Zero-point vibrational energy (Hartree): 0.148362
Internal energy at 0 K (Hartree): -401.928771
Internal energy at 298.15 K (Hartree): -401.920708
Enthalpy at 298.15 K (Hartree): -401.919764
Free energy at 298.15 K (Hartree): -401.962292
Heat capacity at 298.15 K (cal/mol K): 30.02
Atomization energy at 0 K (kcal/mol): -1788.69557923
Atomization energy at 298.15 K (kcal/mol): -1799.634316118
Atomization enthalpy at 298.15 K (kcal/mol): -1809.710228131
Atomization free energy at 298.15 K (kcal/mol): -1666.852784209