Molecule SMILES: O=C(C#N)C1CCCN1
Rotational constants A, B, C (GHz): 3.31027, 1.15149, 0.98188
Dipole moment mu (Debye): 3.1889
Isotropic polarizability alpha (Bohr^3): 73.91
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0902
HOMO-LUMO gap (Hartree): 0.15
Electronic spatial extent r2 (Bohr^2): 1208.2224
Zero-point vibrational energy (Hartree): 0.137185
Internal energy at 0 K (Hartree): -418.029567
Internal energy at 298.15 K (Hartree): -418.02105
Enthalpy at 298.15 K (Hartree): -418.020106
Free energy at 298.15 K (Hartree): -418.063928
Heat capacity at 298.15 K (cal/mol K): 30.431
Atomization energy at 0 K (kcal/mol): -1703.34180505
Atomization energy at 298.15 K (kcal/mol): -1713.1064725991
Atomization enthalpy at 298.15 K (kcal/mol): -1722.589388607
Atomization free energy at 298.15 K (kcal/mol): -1588.403491556