Molecule SMILES: CCC1(CN1)C(=O)C#N
Rotational constants A, B, C (GHz): 2.52642, 1.34842, 1.03365
Dipole moment mu (Debye): 5.0832
Isotropic polarizability alpha (Bohr^3): 74.05
HOMO energy (Hartree): -0.2739
LUMO energy (Hartree): -0.0835
HOMO-LUMO gap (Hartree): 0.1904
Electronic spatial extent r2 (Bohr^2): 1183.2459
Zero-point vibrational energy (Hartree): 0.134519
Internal energy at 0 K (Hartree): -418.003877
Internal energy at 298.15 K (Hartree): -417.994574
Enthalpy at 298.15 K (Hartree): -417.99363
Free energy at 298.15 K (Hartree): -418.038379
Heat capacity at 298.15 K (cal/mol K): 33.183
Atomization energy at 0 K (kcal/mol): -1687.22109884
Atomization energy at 298.15 K (kcal/mol): -1696.4925443151
Atomization enthalpy at 298.15 K (kcal/mol): -1705.975460323
Atomization free energy at 298.15 K (kcal/mol): -1572.3712641151