Molecule SMILES: CCC1COC(=N1)C#N
Rotational constants A, B, C (GHz): 3.41716, 1.0122, 0.82073
Dipole moment mu (Debye): 4.9727
Isotropic polarizability alpha (Bohr^3): 76.7
HOMO energy (Hartree): -0.2737
LUMO energy (Hartree): -0.0561
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 1381.3171
Zero-point vibrational energy (Hartree): 0.136396
Internal energy at 0 K (Hartree): -418.035098
Internal energy at 298.15 K (Hartree): -418.026384
Enthalpy at 298.15 K (Hartree): -418.02544
Free energy at 298.15 K (Hartree): -418.06939
Heat capacity at 298.15 K (cal/mol K): 30.872
Atomization energy at 0 K (kcal/mol): -1706.8125573291
Atomization energy at 298.15 K (kcal/mol): -1716.453605605
Atomization enthalpy at 298.15 K (kcal/mol): -1725.9365216131
Atomization free energy at 298.15 K (kcal/mol): -1591.830945714