Molecule SMILES: CCC1(C#N)C(N)C1O
Rotational constants A, B, C (GHz): 2.00519, 1.40059, 1.11969
Dipole moment mu (Debye): 4.8428
Isotropic polarizability alpha (Bohr^3): 76.7
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0294
HOMO-LUMO gap (Hartree): 0.2773
Electronic spatial extent r2 (Bohr^2): 1197.3473
Zero-point vibrational energy (Hartree): 0.158831
Internal energy at 0 K (Hartree): -419.202277
Internal energy at 298.15 K (Hartree): -419.192503
Enthalpy at 298.15 K (Hartree): -419.191559
Free energy at 298.15 K (Hartree): -419.236803
Heat capacity at 298.15 K (cal/mol K): 35.974
Atomization energy at 0 K (kcal/mol): -1811.376264526
Atomization energy at 298.15 K (kcal/mol): -1822.12925875
Atomization enthalpy at 298.15 K (kcal/mol): -1832.798166768
Atomization free energy at 298.15 K (kcal/mol): -1683.1705282451