Molecule SMILES: C1C(=O)CC1(CO)C#N
Rotational constants A, B, C (GHz): 2.57845, 1.21694, 0.98623
Dipole moment mu (Debye): 1.5704
Isotropic polarizability alpha (Bohr^3): 69.99
HOMO energy (Hartree): -0.2666
LUMO energy (Hartree): -0.0435
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1195.4748
Zero-point vibrational energy (Hartree): 0.122349
Internal energy at 0 K (Hartree): -437.900658
Internal energy at 298.15 K (Hartree): -437.891807
Enthalpy at 298.15 K (Hartree): -437.890863
Free energy at 298.15 K (Hartree): -437.934782
Heat capacity at 298.15 K (cal/mol K): 32.17
Atomization energy at 0 K (kcal/mol): -1634.7211858641
Atomization energy at 298.15 K (kcal/mol): -1643.387712663
Atomization enthalpy at 298.15 K (kcal/mol): -1652.2776326661
Atomization free energy at 298.15 K (kcal/mol): -1526.37171687