Molecule SMILES: CCC1(CC(=N)O1)C#N
Rotational constants A, B, C (GHz): 2.48868, 1.30476, 1.04297
Dipole moment mu (Debye): 3.2738
Isotropic polarizability alpha (Bohr^3): 74.96
HOMO energy (Hartree): -0.2862
LUMO energy (Hartree): -0.0059
HOMO-LUMO gap (Hartree): 0.2804
Electronic spatial extent r2 (Bohr^2): 1195.9596
Zero-point vibrational energy (Hartree): 0.134888
Internal energy at 0 K (Hartree): -418.025587
Internal energy at 298.15 K (Hartree): -418.016716
Enthalpy at 298.15 K (Hartree): -418.015772
Free energy at 298.15 K (Hartree): -418.059413
Heat capacity at 298.15 K (cal/mol K): 32.461
Atomization energy at 0 K (kcal/mol): -1700.84431923
Atomization energy at 298.15 K (kcal/mol): -1710.386848593
Atomization enthalpy at 298.15 K (kcal/mol): -1719.8697646011
Atomization free energy at 298.15 K (kcal/mol): -1585.5702884211