Molecule SMILES: N#CC1COC2CN1C2
Rotational constants A, B, C (GHz): 3.41516, 1.39907, 1.21
Dipole moment mu (Debye): 3.8032
Isotropic polarizability alpha (Bohr^3): 71.75
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.013
HOMO-LUMO gap (Hartree): 0.2505
Electronic spatial extent r2 (Bohr^2): 1032.8343
Zero-point vibrational energy (Hartree): 0.138595
Internal energy at 0 K (Hartree): -417.970328
Internal energy at 298.15 K (Hartree): -417.963184
Enthalpy at 298.15 K (Hartree): -417.96224
Free energy at 298.15 K (Hartree): -418.001952
Heat capacity at 298.15 K (cal/mol K): 28.05
Atomization energy at 0 K (kcal/mol): -1666.168799399
Atomization energy at 298.15 K (kcal/mol): -1676.795036805
Atomization enthalpy at 298.15 K (kcal/mol): -1686.277952813
Atomization free energy at 298.15 K (kcal/mol): -1549.512993772