Molecule SMILES: CCC1C(O)C1(O)C#N
Rotational constants A, B, C (GHz): 2.68253, 1.08534, 0.97705
Dipole moment mu (Debye): 4.6963
Isotropic polarizability alpha (Bohr^3): 74.29
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.2671
Electronic spatial extent r2 (Bohr^2): 1291.7127
Zero-point vibrational energy (Hartree): 0.145394
Internal energy at 0 K (Hartree): -439.075293
Internal energy at 298.15 K (Hartree): -439.065503
Enthalpy at 298.15 K (Hartree): -439.064559
Free energy at 298.15 K (Hartree): -439.109993
Heat capacity at 298.15 K (cal/mol K): 35.632
Atomization energy at 0 K (kcal/mol): -1743.9636001651
Atomization energy at 298.15 K (kcal/mol): -1753.818001501
Atomization enthalpy at 298.15 K (kcal/mol): -1763.893913514
Atomization free energy at 298.15 K (kcal/mol): -1622.604614583