Molecule SMILES: CCC(O)C1(CN1)C#C
Rotational constants A, B, C (GHz): 2.22319, 1.32239, 0.93141
Dipole moment mu (Debye): 2.8245
Isotropic polarizability alpha (Bohr^3): 81.58
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0391
HOMO-LUMO gap (Hartree): 0.2785
Electronic spatial extent r2 (Bohr^2): 1311.8498
Zero-point vibrational energy (Hartree): 0.168385
Internal energy at 0 K (Hartree): -403.086511
Internal energy at 298.15 K (Hartree): -403.076323
Enthalpy at 298.15 K (Hartree): -403.075379
Free energy at 298.15 K (Hartree): -403.121531
Heat capacity at 298.15 K (cal/mol K): 37.721
Atomization energy at 0 K (kcal/mol): -1887.336228976
Atomization energy at 298.15 K (kcal/mol): -1898.718614727
Atomization enthalpy at 298.15 K (kcal/mol): -1909.98051875
Atomization free energy at 298.15 K (kcal/mol): -1753.063108174