Molecule SMILES: N#CC1C2COCCN12
Rotational constants A, B, C (GHz): 2.44354, 1.6082, 1.52942
Dipole moment mu (Debye): 3.8474
Isotropic polarizability alpha (Bohr^3): 72.34
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2553
Electronic spatial extent r2 (Bohr^2): 970.3763
Zero-point vibrational energy (Hartree): 0.138177
Internal energy at 0 K (Hartree): -417.984942
Internal energy at 298.15 K (Hartree): -417.977409
Enthalpy at 298.15 K (Hartree): -417.976465
Free energy at 298.15 K (Hartree): -418.0171
Heat capacity at 298.15 K (cal/mol K): 28.648
Atomization energy at 0 K (kcal/mol): -1675.339215925
Atomization energy at 298.15 K (kcal/mol): -1685.7213523301
Atomization enthalpy at 298.15 K (kcal/mol): -1695.204268338
Atomization free energy at 298.15 K (kcal/mol): -1559.018500104