Molecule SMILES: N#CC12C3C4C3C1OC24
Rotational constants A, B, C (GHz): 3.57491, 1.64567, 1.44
Dipole moment mu (Debye): 4.2266
Isotropic polarizability alpha (Bohr^3): 68.96
HOMO energy (Hartree): -0.2743
LUMO energy (Hartree): 0.0028
HOMO-LUMO gap (Hartree): 0.2772
Electronic spatial extent r2 (Bohr^2): 888.4588
Zero-point vibrational energy (Hartree): 0.102465
Internal energy at 0 K (Hartree): -399.474522
Internal energy at 298.15 K (Hartree): -399.468444
Enthalpy at 298.15 K (Hartree): -399.4675
Free energy at 298.15 K (Hartree): -399.505008
Heat capacity at 298.15 K (cal/mol K): 24.589
Atomization energy at 0 K (kcal/mol): -1504.335483317
Atomization energy at 298.15 K (kcal/mol): -1512.965614594
Atomization enthalpy at 298.15 K (kcal/mol): -1520.669542587
Atomization free energy at 298.15 K (kcal/mol): -1407.330122025