Molecule SMILES: N#CC1CC2CCOC12
Rotational constants A, B, C (GHz): 2.79613, 1.52372, 1.26967
Dipole moment mu (Debye): 4.865
Isotropic polarizability alpha (Bohr^3): 74.77
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.2908
Electronic spatial extent r2 (Bohr^2): 1037.1579
Zero-point vibrational energy (Hartree): 0.150214
Internal energy at 0 K (Hartree): -401.961249
Internal energy at 298.15 K (Hartree): -401.953709
Enthalpy at 298.15 K (Hartree): -401.952764
Free energy at 298.15 K (Hartree): -401.993723
Heat capacity at 298.15 K (cal/mol K): 28.918
Atomization energy at 0 K (kcal/mol): -1809.075816532
Atomization energy at 298.15 K (kcal/mol): -1820.3427406271
Atomization enthalpy at 298.15 K (kcal/mol): -1830.418025131
Atomization free energy at 298.15 K (kcal/mol): -1686.576019588