Molecule SMILES: N#CC12COC3CN1C23
Rotational constants A, B, C (GHz): 3.69655, 1.51257, 1.26958
Dipole moment mu (Debye): 4.0878
Isotropic polarizability alpha (Bohr^3): 69.07
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): 0.0059
HOMO-LUMO gap (Hartree): 0.2686
Electronic spatial extent r2 (Bohr^2): 961.526
Zero-point vibrational energy (Hartree): 0.114649
Internal energy at 0 K (Hartree): -416.763077
Internal energy at 298.15 K (Hartree): -416.756434
Enthalpy at 298.15 K (Hartree): -416.75549
Free energy at 298.15 K (Hartree): -416.794069
Heat capacity at 298.15 K (cal/mol K): 26.152
Atomization energy at 0 K (kcal/mol): -1536.4595515541
Atomization energy at 298.15 K (kcal/mol): -1545.623065481
Atomization enthalpy at 298.15 K (kcal/mol): -1553.919989479
Atomization free energy at 298.15 K (kcal/mol): -1432.778122011