Molecule SMILES: CCC1(COC1=N)C#N
Rotational constants A, B, C (GHz): 1.97459, 1.53038, 1.28627
Dipole moment mu (Debye): 4.0673
Isotropic polarizability alpha (Bohr^3): 73.64
HOMO energy (Hartree): -0.2873
LUMO energy (Hartree): -0.0052
HOMO-LUMO gap (Hartree): 0.2821
Electronic spatial extent r2 (Bohr^2): 1100.359
Zero-point vibrational energy (Hartree): 0.135561
Internal energy at 0 K (Hartree): -418.020322
Internal energy at 298.15 K (Hartree): -418.011406
Enthalpy at 298.15 K (Hartree): -418.010462
Free energy at 298.15 K (Hartree): -418.054115
Heat capacity at 298.15 K (cal/mol K): 32.145
Atomization energy at 0 K (kcal/mol): -1697.5404843451
Atomization energy at 298.15 K (kcal/mol): -1707.0547758031
Atomization enthalpy at 298.15 K (kcal/mol): -1716.5376918111
Atomization free energy at 298.15 K (kcal/mol): -1582.2457457391