Molecule SMILES: N#CC1(C#N)C2COC12
Rotational constants A, B, C (GHz): 2.57533, 1.61779, 1.15409
Dipole moment mu (Debye): 4.858
Isotropic polarizability alpha (Bohr^3): 67.9
HOMO energy (Hartree): -0.2836
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.2621
Electronic spatial extent r2 (Bohr^2): 1011.5955
Zero-point vibrational energy (Hartree): 0.089155
Internal energy at 0 K (Hartree): -415.572958
Internal energy at 298.15 K (Hartree): -415.56545
Enthalpy at 298.15 K (Hartree): -415.564506
Free energy at 298.15 K (Hartree): -415.605173
Heat capacity at 298.15 K (cal/mol K): 27.327
Atomization energy at 0 K (kcal/mol): -1417.500787897
Atomization energy at 298.15 K (kcal/mol): -1424.344401051
Atomization enthalpy at 298.15 K (kcal/mol): -1431.455333039
Atomization free energy at 298.15 K (kcal/mol): -1327.957763633