Molecule SMILES: N#CCC12CC3C1OC23
Rotational constants A, B, C (GHz): 3.67295, 1.22215, 1.10797
Dipole moment mu (Debye): 3.5076
Isotropic polarizability alpha (Bohr^3): 72.39
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.2792
Electronic spatial extent r2 (Bohr^2): 1097.4132
Zero-point vibrational energy (Hartree): 0.124277
Internal energy at 0 K (Hartree): -400.667675
Internal energy at 298.15 K (Hartree): -400.66036
Enthalpy at 298.15 K (Hartree): -400.659416
Free energy at 298.15 K (Hartree): -400.700013
Heat capacity at 298.15 K (cal/mol K): 27.94
Atomization energy at 0 K (kcal/mol): -1625.19810928
Atomization energy at 298.15 K (kcal/mol): -1634.8291174121
Atomization enthalpy at 298.15 K (kcal/mol): -1643.719037415
Atomization free energy at 298.15 K (kcal/mol): -1515.983932884