Molecule SMILES: N#CC1CC2COC2=N1
Rotational constants A, B, C (GHz): 4.72388, 1.10278, 0.98926
Dipole moment mu (Debye): 6.2253
Isotropic polarizability alpha (Bohr^3): 70.68
HOMO energy (Hartree): -0.2752
LUMO energy (Hartree): -0.0137
HOMO-LUMO gap (Hartree): 0.2615
Electronic spatial extent r2 (Bohr^2): 1151.685
Zero-point vibrational energy (Hartree): 0.114483
Internal energy at 0 K (Hartree): -416.791406
Internal energy at 298.15 K (Hartree): -416.78429
Enthalpy at 298.15 K (Hartree): -416.783346
Free energy at 298.15 K (Hartree): -416.823251
Heat capacity at 298.15 K (cal/mol K): 26.936
Atomization energy at 0 K (kcal/mol): -1554.236254015
Atomization energy at 298.15 K (kcal/mol): -1563.1029561851
Atomization enthalpy at 298.15 K (kcal/mol): -1571.399880183
Atomization free energy at 298.15 K (kcal/mol): -1451.0900896491