Molecule SMILES: NC1(CCC1O)C#N
Rotational constants A, B, C (GHz): 2.92389, 1.7026, 1.53551
Dipole moment mu (Debye): 5.0997
Isotropic polarizability alpha (Bohr^3): 65.09
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): 0.0183
HOMO-LUMO gap (Hartree): 0.2749
Electronic spatial extent r2 (Bohr^2): 903.1207
Zero-point vibrational energy (Hartree): 0.130507
Internal energy at 0 K (Hartree): -379.911629
Internal energy at 298.15 K (Hartree): -379.903475
Enthalpy at 298.15 K (Hartree): -379.902531
Free energy at 298.15 K (Hartree): -379.943822
Heat capacity at 298.15 K (cal/mol K): 30.499
Atomization energy at 0 K (kcal/mol): -1533.182699556
Atomization energy at 298.15 K (kcal/mol): -1542.2859726191
Atomization enthalpy at 298.15 K (kcal/mol): -1551.176520131
Atomization free energy at 298.15 K (kcal/mol): -1426.011064955