Molecule SMILES: O=CC(=O)C1(CN1)C#C
Rotational constants A, B, C (GHz): 1.99889, 1.80403, 1.09746
Dipole moment mu (Debye): 0.5863
Isotropic polarizability alpha (Bohr^3): 70.12
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): -0.1044
HOMO-LUMO gap (Hartree): 0.1543
Electronic spatial extent r2 (Bohr^2): 1073.311
Zero-point vibrational energy (Hartree): 0.09768
Internal energy at 0 K (Hartree): -436.6303
Internal energy at 298.15 K (Hartree): -436.621463
Enthalpy at 298.15 K (Hartree): -436.620519
Free energy at 298.15 K (Hartree): -436.664483
Heat capacity at 298.15 K (cal/mol K): 31.224
Atomization energy at 0 K (kcal/mol): -1465.4117275561
Atomization energy at 298.15 K (kcal/mol): -1472.309933993
Atomization enthalpy at 298.15 K (kcal/mol): -1480.013861986
Atomization free energy at 298.15 K (kcal/mol): -1370.4702433651