Molecule SMILES: N#CC12CN1CC1OC21
Rotational constants A, B, C (GHz): 3.34023, 1.46287, 1.28907
Dipole moment mu (Debye): 3.8842
Isotropic polarizability alpha (Bohr^3): 69.16
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 980.3079
Zero-point vibrational energy (Hartree): 0.113921
Internal energy at 0 K (Hartree): -416.772052
Internal energy at 298.15 K (Hartree): -416.765179
Enthalpy at 298.15 K (Hartree): -416.764235
Free energy at 298.15 K (Hartree): -416.803299
Heat capacity at 298.15 K (cal/mol K): 26.931
Atomization energy at 0 K (kcal/mol): -1542.091444829
Atomization energy at 298.15 K (kcal/mol): -1551.110631686
Atomization enthalpy at 298.15 K (kcal/mol): -1559.407555684
Atomization free energy at 298.15 K (kcal/mol): -1438.570030081