Molecule SMILES: C1COCCC1CC#N
Rotational constants A, B, C (GHz): 3.78683, 0.92754, 0.78858
Dipole moment mu (Debye): 3.2305
Isotropic polarizability alpha (Bohr^3): 79.34
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.2906
Electronic spatial extent r2 (Bohr^2): 1427.4447
Zero-point vibrational energy (Hartree): 0.173071
Internal energy at 0 K (Hartree): -403.179622
Internal energy at 298.15 K (Hartree): -403.171168
Enthalpy at 298.15 K (Hartree): -403.170223
Free energy at 298.15 K (Hartree): -403.213065
Heat capacity at 298.15 K (cal/mol K): 32.037
Atomization energy at 0 K (kcal/mol): -1945.764219475
Atomization energy at 298.15 K (kcal/mol): -1958.2347058321
Atomization enthalpy at 298.15 K (kcal/mol): -1969.495982346
Atomization free energy at 298.15 K (kcal/mol): -1810.50151698