Molecule SMILES: N#CC1C2COC1CN2
Rotational constants A, B, C (GHz): 3.21829, 1.44241, 1.39964
Dipole moment mu (Debye): 4.3356
Isotropic polarizability alpha (Bohr^3): 71.75
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.2751
Electronic spatial extent r2 (Bohr^2): 980.7092
Zero-point vibrational energy (Hartree): 0.139717
Internal energy at 0 K (Hartree): -418.013496
Internal energy at 298.15 K (Hartree): -418.006469
Enthalpy at 298.15 K (Hartree): -418.005525
Free energy at 298.15 K (Hartree): -418.044926
Heat capacity at 298.15 K (cal/mol K): 27.698
Atomization energy at 0 K (kcal/mol): -1693.257107911
Atomization energy at 298.15 K (kcal/mol): -1703.95676387
Atomization enthalpy at 298.15 K (kcal/mol): -1713.439679878
Atomization free energy at 298.15 K (kcal/mol): -1576.479565538