Molecule SMILES: N#CC1CCCOC1
Rotational constants A, B, C (GHz): 4.43631, 1.43483, 1.15822
Dipole moment mu (Debye): 3.7695
Isotropic polarizability alpha (Bohr^3): 68.6
HOMO energy (Hartree): -0.268
LUMO energy (Hartree): 0.033
HOMO-LUMO gap (Hartree): 0.301
Electronic spatial extent r2 (Bohr^2): 1010.0447
Zero-point vibrational energy (Hartree): 0.144735
Internal energy at 0 K (Hartree): -363.889952
Internal energy at 298.15 K (Hartree): -363.882758
Enthalpy at 298.15 K (Hartree): -363.881814
Free energy at 298.15 K (Hartree): -363.921408
Heat capacity at 298.15 K (cal/mol K): 27.243
Atomization energy at 0 K (kcal/mol): -1668.184358307
Atomization energy at 298.15 K (kcal/mol): -1678.7792202631
Atomization enthalpy at 298.15 K (kcal/mol): -1688.26276378
Atomization free energy at 298.15 K (kcal/mol): -1554.172875606