Molecule SMILES: N#CC1CNCCOC1
Rotational constants A, B, C (GHz): 3.16381, 1.15289, 0.9183
Dipole moment mu (Debye): 3.6104
Isotropic polarizability alpha (Bohr^3): 76.37
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 1262.9183
Zero-point vibrational energy (Hartree): 0.162005
Internal energy at 0 K (Hartree): -419.207201
Internal energy at 298.15 K (Hartree): -419.198733
Enthalpy at 298.15 K (Hartree): -419.197788
Free energy at 298.15 K (Hartree): -419.240594
Heat capacity at 298.15 K (cal/mol K): 31.696
Atomization energy at 0 K (kcal/mol): -1814.466118842
Atomization energy at 298.15 K (kcal/mol): -1826.03863982
Atomization enthalpy at 298.15 K (kcal/mol): -1836.706920329
Atomization free energy at 298.15 K (kcal/mol): -1685.549414864