Molecule SMILES: N#CC1CCC2COC12
Rotational constants A, B, C (GHz): 3.01882, 1.43928, 1.13488
Dipole moment mu (Debye): 5.655
Isotropic polarizability alpha (Bohr^3): 75.21
HOMO energy (Hartree): -0.2638
LUMO energy (Hartree): 0.0353
HOMO-LUMO gap (Hartree): 0.2991
Electronic spatial extent r2 (Bohr^2): 1087.1044
Zero-point vibrational energy (Hartree): 0.150279
Internal energy at 0 K (Hartree): -401.961314
Internal energy at 298.15 K (Hartree): -401.953788
Enthalpy at 298.15 K (Hartree): -401.952843
Free energy at 298.15 K (Hartree): -401.993581
Heat capacity at 298.15 K (cal/mol K): 28.841
Atomization energy at 0 K (kcal/mol): -1809.1166046171
Atomization energy at 298.15 K (kcal/mol): -1820.392313838
Atomization enthalpy at 298.15 K (kcal/mol): -1830.467598342
Atomization free energy at 298.15 K (kcal/mol): -1686.48691331