Molecule SMILES: N#CC1OC11CCCC1
Rotational constants A, B, C (GHz): 3.59458, 1.11799, 0.96335
Dipole moment mu (Debye): 4.2148
Isotropic polarizability alpha (Bohr^3): 76.56
HOMO energy (Hartree): -0.2869
LUMO energy (Hartree): -0.0011
HOMO-LUMO gap (Hartree): 0.2858
Electronic spatial extent r2 (Bohr^2): 1237.1798
Zero-point vibrational energy (Hartree): 0.148401
Internal energy at 0 K (Hartree): -401.960159
Internal energy at 298.15 K (Hartree): -401.952005
Enthalpy at 298.15 K (Hartree): -401.95106
Free energy at 298.15 K (Hartree): -401.99377
Heat capacity at 298.15 K (cal/mol K): 30.6
Atomization energy at 0 K (kcal/mol): -1808.391831722
Atomization energy at 298.15 K (kcal/mol): -1819.273465291
Atomization enthalpy at 298.15 K (kcal/mol): -1829.348749795
Atomization free energy at 298.15 K (kcal/mol): -1686.605512511