Molecule SMILES: N#CC1CCCCO1
Rotational constants A, B, C (GHz): 4.47273, 1.46232, 1.17609
Dipole moment mu (Debye): 4.9675
Isotropic polarizability alpha (Bohr^3): 68.82
HOMO energy (Hartree): -0.2715
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2902
Electronic spatial extent r2 (Bohr^2): 1005.8535
Zero-point vibrational energy (Hartree): 0.144316
Internal energy at 0 K (Hartree): -363.886394
Internal energy at 298.15 K (Hartree): -363.879196
Enthalpy at 298.15 K (Hartree): -363.878252
Free energy at 298.15 K (Hartree): -363.917815
Heat capacity at 298.15 K (cal/mol K): 27.364
Atomization energy at 0 K (kcal/mol): -1665.951681285
Atomization energy at 298.15 K (kcal/mol): -1676.544033205
Atomization enthalpy at 298.15 K (kcal/mol): -1686.027576722
Atomization free energy at 298.15 K (kcal/mol): -1551.918235769