Molecule SMILES: N=C1CC2(CN2)CCO1
Rotational constants A, B, C (GHz): 2.83822, 1.4373, 1.10624
Dipole moment mu (Debye): 2.3263
Isotropic polarizability alpha (Bohr^3): 76.98
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2691
Electronic spatial extent r2 (Bohr^2): 1126.3748
Zero-point vibrational energy (Hartree): 0.161843
Internal energy at 0 K (Hartree): -419.201389
Internal energy at 298.15 K (Hartree): -419.193514
Enthalpy at 298.15 K (Hartree): -419.19257
Free energy at 298.15 K (Hartree): -419.233938
Heat capacity at 298.15 K (cal/mol K): 30.776
Atomization energy at 0 K (kcal/mol): -1810.819036534
Atomization energy at 298.15 K (kcal/mol): -1822.763670349
Atomization enthalpy at 298.15 K (kcal/mol): -1833.432578367
Atomization free energy at 298.15 K (kcal/mol): -1681.3727149601