Molecule SMILES: CCC1C(O)C1(N)C#N
Rotational constants A, B, C (GHz): 2.59476, 1.07619, 0.97585
Dipole moment mu (Debye): 3.9238
Isotropic polarizability alpha (Bohr^3): 77.99
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2519
Electronic spatial extent r2 (Bohr^2): 1315.6841
Zero-point vibrational energy (Hartree): 0.157896
Internal energy at 0 K (Hartree): -419.195338
Internal energy at 298.15 K (Hartree): -419.185105
Enthalpy at 298.15 K (Hartree): -419.184161
Free energy at 298.15 K (Hartree): -419.231103
Heat capacity at 298.15 K (cal/mol K): 36.717
Atomization energy at 0 K (kcal/mol): -1807.0219795751
Atomization energy at 298.15 K (kcal/mol): -1817.4869471681
Atomization enthalpy at 298.15 K (kcal/mol): -1828.1558551861
Atomization free energy at 298.15 K (kcal/mol): -1679.5937269451