Molecule SMILES: N#CC12CC1C1OCC21
Rotational constants A, B, C (GHz): 3.97962, 1.29157, 1.16947
Dipole moment mu (Debye): 2.7772
Isotropic polarizability alpha (Bohr^3): 73.37
HOMO energy (Hartree): -0.2666
LUMO energy (Hartree): 0.0027
HOMO-LUMO gap (Hartree): 0.2694
Electronic spatial extent r2 (Bohr^2): 1045.8568
Zero-point vibrational energy (Hartree): 0.125738
Internal energy at 0 K (Hartree): -400.700042
Internal energy at 298.15 K (Hartree): -400.693049
Enthalpy at 298.15 K (Hartree): -400.692105
Free energy at 298.15 K (Hartree): -400.731457
Heat capacity at 298.15 K (cal/mol K): 27.521
Atomization energy at 0 K (kcal/mol): -1645.508693083
Atomization energy at 298.15 K (kcal/mol): -1655.341759113
Atomization enthalpy at 298.15 K (kcal/mol): -1664.231679116
Atomization free energy at 298.15 K (kcal/mol): -1535.71532588